2,2-difluoro-5-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 286523
• Molecular Formular: C7H10F2O2
• Molecular Mass: 164.1499064
• Monoisotopic Mass: 164.064886
• SMILES: C1(C(CCC1C)(F)F)C(=O)O
• Canonical SMILES: CC1CCC(C1C(=O)O)(F)F
• InChI: InChI=1S/C7H10F2O2/c1-4-2-3-7(8,9)5(4)6(10)11/h4-5H,2-3H2,1H3,(H,10,11)
• InChIKey: VXHPYAHBXCWDMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-5-methylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 2,2-difluoro-5-methylcyclopentane-1-carboxylic acid
• Synonyms: 2,2-difluoro-5-methylcyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD21602825
• PubChem SID: 180672054
• PubChem CID: 73994881

CALCULATED PROPERTIES

• Acid pKa: 4.1626406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24996763
• LogD (pH = 7.4): -1.4544531
• Log P: 1.6040721
• Molar Refractivity: 34.1249 cm^3
• Polarizability: 13.119772 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.083

Product Information

• Purity: 95%