Basic information
- CAS
288579-86-2- Standard SMILES
CCCC1CCC(c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)c(F)c2)CC1- InChIKey
VLLHLCMTUHSISQ-WKILWMFISA-N- Molecular formula
- C23H24F4O3
- Average molar mass
- 424.4 g/mol
- Monoisotopic mass
- 424.16615727
Overview
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Names & identifiers
- Preferred name
- 4-(Trifluoromethoxy)phenyl 2-fluoro-4-(trans-4-propylcyclohexyl)benzoate
- IUPAC
- [4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
- English name
- Benzoic acid, 2-fluoro-4-(trans-4-propylcyclohexyl)-, 4-(trifluoromethoxy)phenyl ester
- Molecular formula
- C23H24F4O3
- Molecular weight
- 424.43
Names & synonyms
SCHEMBL18960014VLLHLCMTUHSISQ-UHFFFAOYSA-NVLLHLCMTUHSISQ-WKILWMFISA-NDTXSID901150160288579-86-24-(Trifluoromethoxy)phenyl 2-fluoro-4-(trans-4-propylcyclohexyl)benzoate4-(Trifluoromethoxy)phenyl 2-fluoro-4-[(1s,4r)-4-propylcyclohexyl]benzoateBenzoic acid, 2-fluoro-4-(trans-4-propylcyclohexyl)-, 4-(trifluoromethoxy)phenyl ester
Database identifiers
- CAS
288579-86-2- PubChem CID
- 71436680
- DTXSID
DTXSID901150160- Nikkaji
- J1.934.786I
Properties
Computed structural properties
- XLogP
- 8.5
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 537
Physicochemical properties
- Boiling point
- 463.16 · 463.160±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.203 · 1.203±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
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Compound notes
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