3-fluorophenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate

• ChemBase ID: 796423
• Molecular Formular: C23H27FO2
• Molecular Mass: 354.4576832
• Monoisotopic Mass: 354.19950832
• SMILES: c1(C(=O)Oc2cc(ccc2)F)ccc(cc1)[C@@H]1CC[C@H](CC1)CCCC
• Canonical SMILES: CCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C(=O)Oc1cccc(c1)F
• InChI: InChI=1S/C23H27FO2/c1-2-3-5-17-8-10-18(11-9-17)19-12-14-20(15-13-19)23(25)26-22-7-4-6-21(24)16-22/h4,6-7,12-18H,2-3,5,8-11H2,1H3/t17-,18-
• InChIKey: OIOVYKKOGZMSSN-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorophenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate
• IUPAC Traditional name: 3-fluorophenyl 4-[(1s,4r*)-4-butylcyclohexyl]benzoate
• Synonyms: 3-Fluorophenyl 4-(trans-4-butylcyclohexyl)benzoate

Database IDs

• CAS Number: 87592-62-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.5130973
• LogD (pH = 7.4): 7.5130973
• Log P: 7.5130973
• Molar Refractivity: 102.6205 cm^3
• Polarizability: 39.735523 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%