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(1R,2R)-2-(3,4-Difluorophenyl)Cyclopropanecarboxamide
CAS: 1006376-62-0 | C10H9F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1006376-62-0
Molecular Formula:
C10H9F2NO
Molecular Mass:
197.18 g/mol
Names and Synonyms:
(1R,2R)-2-(3,4-Difluorophenyl)Cyclopropanecarboxamide
Cyclopropanecarboxamide, 2-(3,4-difluorophenyl)-, (1R,2R)-
(1R,2R)-2-(3,4-Difluorophenyl)cyclopropanecarboxamide
Identifiers:
SMILES:
N=C(O)[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChI:
InChI=1S/C10H9F2NO/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H2,13,14)/t6-,7+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 197.18 g/mol | CAS Common Chemistry |
| 197.18399999999997 g/mol | RDKit | |
| 197.065220348 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1CC1C2=CC=C(F)C(F)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9F2NO/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H2,13,14)/t6-,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PYEJQVYISBUGDU-NKWVEPMBSA-N | CAS Common Chemistry |
| Name | (1R,2R)-2-(3,4-Difluorophenyl)cyclopropanecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.6035700000000004 | RDKit |
| Molar Refractivity | 47.56150000000002 | RDKit |
