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Molecule
1-(Trifluoromethyl)Cyclobutanecarboxylic Acid
CAS: 277756-45-3 · C6H7F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 277756-45-3
- Molecular Formula
- C6H7F3O2
- Molecular Mass
- 168.11 g/mol
Identifiers
CAS Registry Number
277756-45-3
SMILES
O=C(O)C1(C(F)(F)F)CCC1
InChI Key
HYRCPSRIIWIESW-UHFFFAOYSA-N
InChI
InChI=1S/C6H7F3O2/c7-6(8,9)5(4(10)11)2-1-3-5/h1-3H2,(H,10,11)
Names and Synonyms
- 1-(Trifluoromethyl)Cyclobutanecarboxylic Acid Systematic Name
- Cyclobutanecarboxylic acid, 1-(trifluoromethyl)- Synonym
- 1-(Trifluoromethyl)cyclobutanecarboxylic acid Synonym
- 1-(Trifluoromethyl)-1-cyclobutanecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.11 g/mol | CAS Common Chemistry |
| 168.11399999999998 g/mol | RDKit | |
| 168.114 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(CCC1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C6H7F3O2/c7-6(8,9)5(4(10)11)2-1-3-5/h1-3H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HYRCPSRIIWIESW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Trifluoromethyl)cyclobutanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.8036 | RDKit |
| Molar Refractivity | 29.974799999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 168.039814124 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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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.
External Resources
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MW = 168.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7F3O2.
