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Molecule
3,5-Bis(Trifluoromethyl)Benzylamine
CAS: 85068-29-7 · C9H7F6N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85068-29-7
- Molecular Formula
- C9H7F6N
- Molecular Mass
- 243.15 g/mol
Identifiers
CAS Registry Number
85068-29-7
SMILES
NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
DHVHORCFFOSRBP-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Benzylamine Systematic Name
- Benzenemethanamine, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)benzenemethanamine Synonym
- 3,5-Bis(trifluoromethyl)benzylamine Synonym
- [[3,5-Bis(trifluoromethyl)phenyl]methyl]amine Synonym
- [3,5-Bis(trifluoromethyl)phenyl]methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.15 g/mol | CAS Common Chemistry |
| 243.14999999999998 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)CN | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H,4,16H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DHVHORCFFOSRBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)benzylamine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.182900000000001 | RDKit |
| 3.1829 | RDKit | |
| Molar Refractivity | 44.33740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 243.048268544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
External Resources
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MW = 243.15 g/mol. Edit any field — others recompute live.
