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Molecule
Α,Α′-[Iminobis(Methylene)]Bis[6-Fluoro-3,4-Dihydro-2H-1-Benzopyran-2-Methanol]
CAS: 99200-09-6 · C22H25F2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99200-09-6
- Molecular Formula
- C22H25F2NO4
- Molecular Mass
- 405.44 g/mol
Identifiers
CAS Registry Number
99200-09-6
SMILES
OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
InChI Key
KOHIRBRYDXPAMZ-UHFFFAOYSA-N
InChI
InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
Names and Synonyms
- Α,Α′-[Iminobis(Methylene)]Bis[6-Fluoro-3,4-Dihydro-2H-1-Benzopyran-2-Methanol] Systematic Name
- 2H-1-Benzopyran-2-methanol, α,α′-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro- Synonym
- α,α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol] Synonym
- 1-(6-Fluoro-chroman-2-yl)-2-[2-(6-fluoro-chroman-2-yl)-2-hydroxy-ethylamino]-ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.44 g/mol | CAS Common Chemistry |
| 405.44100000000014 g/mol | RDKit | |
| 405.441 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C2OC(CCC2=C1)C(O)CNCC(O)C3OC4=CC=C(F)C=C4CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KOHIRBRYDXPAMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α,α′-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol] | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.95 Ų | RDKit |
| LogP | 2.363600000000001 | RDKit |
| 2.3636 | RDKit | |
| Molar Refractivity | 103.15730000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 405.17516472 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 405.44 g/mol. Edit any field — others recompute live.
