1-(2-fluorophenyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 291724
• Molecular Formular: C13H15FO2
• Molecular Mass: 222.2554032
• Monoisotopic Mass: 222.10560794
• SMILES: O=C(C1(c2ccccc2F)CCCCC1)O
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccccc1F
• InChI: InChI=1S/C13H15FO2/c14-11-7-3-2-6-10(11)13(12(15)16)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,15,16)
• InChIKey: ODLLDVJLQPBPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-fluorophenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2-Fluorophenyl)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 106795-66-8
• MDL Number: MFCD00800623
• PubChem SID: 180677255
• PubChem CID: 2733240

CALCULATED PROPERTIES

• Acid pKa: 4.1825852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3874962
• LogD (pH = 7.4): 0.67744684
• Log P: 3.7226768
• Molar Refractivity: 58.6583 cm^3
• Polarizability: 22.67488 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%