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Molecule
4-(Trifluoromethyl)Cyclohexanecarboxylic Acid
CAS: 95233-30-0 · C8H11F3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95233-30-0
- Molecular Formula
- C8H11F3O2
- Molecular Mass
- 196.17 g/mol
Identifiers
CAS Registry Number
95233-30-0
SMILES
O=C(O)C1CCC(C(F)(F)F)CC1
InChI Key
LMEAZIIFLVDISW-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(Trifluoromethyl)Cyclohexanecarboxylic Acid Systematic Name
- 4-Trifluoromethylcyclohexane-1-carboxylic acid Synonym
- Cyclohexanecarboxylic acid, 4-(trifluoromethyl)- Synonym
- 4-(Trifluoromethyl)cyclohexanecarboxylic acid Synonym
- 4-(Trifluoromethyl)cyclohexan-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.17 g/mol | CAS Common Chemistry |
| 196.16799999999995 g/mol | RDKit | |
| 196.168 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 196.071114252 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 196.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11F3O2.
