1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

• ChemBase ID: 265160
• Molecular Formular: C11H10FNO3
• Molecular Mass: 223.2004032
• Monoisotopic Mass: 223.06447141
• SMILES: C1(C(=O)Nc2ccc(F)cc2)(CC1)C(=O)O
• Canonical SMILES: O=C(C1(CC1)C(=O)O)Nc1ccc(cc1)F
• InChI: InChI=1S/C11H10FNO3/c12-7-1-3-8(4-2-7)13-9(14)11(5-6-11)10(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
• InChIKey: PFMAFXYUHZDKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
• Synonyms: 1-[(4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid; 1-((4-Fluorophenyl)carbamoyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 849217-48-7
• MDL Number: MFCD11226313
• PubChem SID: 164321070
• PubChem CID: 21081530

CALCULATED PROPERTIES

• Acid pKa: 3.6297894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.014548989
• LogD (pH = 7.4): -1.4512495
• Log P: 1.8811612
• Molar Refractivity: 54.7548 cm^3
• Polarizability: 20.31234 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%; 95+%