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Molecule
4,6-Methano-1,3,2-Benzodioxaborole-2-Methanamine, Hexahydro-3A,8,8-Trimethyl-Α-(2-Methylpropyl)-, (Αr,3As,4S,6S,7Ar)-, 2,2,2-Trifluoroacetate (1:1)
CAS: 179324-87-9 · C17H29BF3NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 179324-87-9
- Molecular Formula
- C17H29BF3NO4
- Molecular Mass
- 379.23 g/mol
Identifiers
CAS Registry Number
179324-87-9
SMILES
CC(C)C[C@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.O=C(O)C(F)(F)F
InChI Key
SRFQKJZNJYTMNI-CDVUYJLHSA-N
InChI
InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10-,11-,12+,13-,15-;/m0./s1
Names and Synonyms
- 4,6-Methano-1,3,2-Benzodioxaborole-2-Methanamine, Hexahydro-3A,8,8-Trimethyl-Α-(2-Methylpropyl)-, (Αr,3As,4S,6S,7Ar)-, 2,2,2-Trifluoroacetate (1:1) Synonym
- 4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1) Synonym
- 4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,5,5-trimethyl-α-(2-methylpropyl)-, [3aS-[2(S*),3aα,4β,6β,7aα]]-, trifluoroacetate Synonym
- 4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,5,5-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, trifluoroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.23 g/mol | CAS Common Chemistry |
| 379.228 g/mol | RDKit | |
| 379.226 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(F)(F)F.O1B(OC2(C)C1CC3CC2C3(C)C)C(N)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H28BNO2.C2HF3O2/c1-9(2)6-13(17)16-18-12-8-10-7-11(14(10,3)4)15(12,5)19-16;3-2(4,5)1(6)7/h9-13H,6-8,17H2,1-5H3;(H,6,7)/t10-,11-,12+,13-,15-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SRFQKJZNJYTMNI-CDVUYJLHSA-N | CAS Common Chemistry |
| Name | 4,6-Methano-1,3,2-benzodioxaborole-2-methanamine, hexahydro-3a,8,8-trimethyl-α-(2-methylpropyl)-, (αR,3aS,4S,6S,7aR)-, 2,2,2-trifluoroacetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.78 Ų | RDKit |
| LogP | 3.260600000000001 | RDKit |
| 3.2606 | RDKit | |
| Molar Refractivity | 91.23320000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 379.214173468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 379.23 g/mol. Edit any field — others recompute live.
