2-(fluoromethyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 240158
• Molecular Formular: C8H13FO2
• Molecular Mass: 160.1860232
• Monoisotopic Mass: 160.08995788
• SMILES: C(=O)(C1C(CF)CCCC1)O
• Canonical SMILES: FCC1CCCCC1C(=O)O
• InChI: InChI=1S/C8H13FO2/c9-5-6-3-1-2-4-7(6)8(10)11/h6-7H,1-5H2,(H,10,11)
• InChIKey: UDAJCYNJLLPJCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(fluoromethyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(fluoromethyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(fluoromethyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22392074
• PubChem SID: 164296068
• PubChem CID: 71756477

CALCULATED PROPERTIES

• Acid pKa: 4.693205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8406004
• LogD (pH = 7.4): -0.93724555
• Log P: 1.7095425
• Molar Refractivity: 38.5541 cm^3
• Polarizability: 15.036643 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.779

Product Information

• Purity: 95%