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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
Names and Synonyms:
3,5-Bis(Trifluoromethyl)Benzylamine
Benzenemethanamine, 3,5-bis(trifluoromethyl)-
3,5-Bis(trifluoromethyl)benzenemethanamine
3,5-Bis(trifluoromethyl)benzylamine
[[3,5-Bis(trifluoromethyl)phenyl]methyl]amine
[3,5-Bis(trifluoromethyl)phenyl]methanamine
Identifiers:
SMILES:
NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.15 g/mol | CAS Common Chemistry |
| 243.14999999999998 g/mol | RDKit | |
| 243.048268544 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 |
| Molar Refractivity | 44.33740000000001 | RDKit |
