2-(fluoromethyl)cyclopentane-1-carboxylic acid

• ChemBase ID: 240156
• Molecular Formular: C7H11FO2
• Molecular Mass: 146.1594432
• Monoisotopic Mass: 146.07430781
• SMILES: C(=O)(C1C(CF)CCC1)O
• Canonical SMILES: FCC1CCCC1C(=O)O
• InChI: InChI=1S/C7H11FO2/c8-4-5-2-1-3-6(5)7(9)10/h5-6H,1-4H2,(H,9,10)
• InChIKey: MGOTVJGSPFSCDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392072
• PubChem SID: 164296066
• PubChem CID: 71756475

CALCULATED PROPERTIES

• Acid pKa: 4.565714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28399456
• LogD (pH = 7.4): -1.4901328
• Log P: 1.2649739
• Molar Refractivity: 33.9531 cm^3
• Polarizability: 13.223897 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%