2-fluoro-5-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 286522
• Molecular Formular: C7H11FO2
• Molecular Mass: 146.1594432
• Monoisotopic Mass: 146.07430781
• SMILES: C1(C(=O)O)C(CCC1C)F
• Canonical SMILES: OC(=O)C1C(C)CCC1F
• InChI: InChI=1S/C7H11FO2/c1-4-2-3-5(8)6(4)7(9)10/h4-6H,2-3H2,1H3,(H,9,10)
• InChIKey: QELLSKGHHTYDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602824
• PubChem SID: 180672053
• PubChem CID: 73994880

CALCULATED PROPERTIES

• Acid pKa: 4.519152
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.37009683
• LogD (pH = 7.4): -1.4005424
• Log P: 1.3928876
• Molar Refractivity: 33.6169 cm^3
• Polarizability: 13.2242565 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.64

Product Information

• Purity: 95%