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(1R,2S)-2-(3,4-Difluorophenyl)Cyclopropanamine
CAS: 220352-38-5 | C9H9F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
220352-38-5
Molecular Formula:
C9H9F2N
Molecular Mass:
169.17 g/mol
Names and Synonyms:
(1R,2S)-2-(3,4-Difluorophenyl)Cyclopropanamine
Cyclopropanamine, 2-(3,4-difluorophenyl)-, (1R,2S)-
(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine
(1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine
(1R,2S)-2-(3,4-Difluorophenyl)cyclopropylamine
(1R,2S)-2-(3,4-Difluorophenyl)cyclopropan-1-amine
Identifiers:
SMILES:
N[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChI:
InChI=1S/C9H9F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/t6-,9+/m0/s1
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 | 169.17 g/mol | CAS Common Chemistry |
| 169.17399999999998 g/mol | RDKit | |
| 169.070305728 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1F)C2CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F2N/c10-7-2-1-5(3-8(7)11)6-4-9(6)12/h1-3,6,9H,4,12H2/t6-,9+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QVUBIQNXHRPJKK-IMTBSYHQSA-N | CAS Common Chemistry |
| Name | (1R,2S)-2-(3,4-Difluorophenyl)cyclopropanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.7793999999999999 | RDKit |
| Molar Refractivity | 41.691400000000016 | RDKit |
