Back to Search
4-(Trifluoromethyl)Cyclohexanecarboxylic Acid
CAS: 95233-30-0 | C8H11F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95233-30-0
Molecular Formula:
C8H11F3O2
Molecular Mass:
196.17 g/mol
Names and Synonyms:
4-(Trifluoromethyl)Cyclohexanecarboxylic Acid
4-Trifluoromethylcyclohexane-1-carboxylic acid
Cyclohexanecarboxylic acid, 4-(trifluoromethyl)-
4-(Trifluoromethyl)cyclohexanecarboxylic acid
4-(Trifluoromethyl)cyclohexan-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1CCC(C(F)(F)F)CC1
InChI:
InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
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 | 196.17 g/mol | CAS Common Chemistry |
| 196.16799999999995 g/mol | RDKit | |
| 196.071114252 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCC(CC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=LMEAZIIFLVDISW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(Trifluoromethyl)cyclohexanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4397 | RDKit |
| Molar Refractivity | 39.13880000000001 | RDKit |
