N-(3-amino-4-fluorophenyl)cyclopropanecarboxamide

• ChemBase ID: 45473
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: C(=O)(C1CC1)Nc1cc(c(cc1)F)N
• Canonical SMILES: O=C(C1CC1)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C10H11FN2O/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2,12H2,(H,13,14)
• InChIKey: JTFREZHGTPDRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)cyclopropanecarboxamide
• Synonyms: N-(3-Amino-4-fluorophenyl)cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD09046486
• PubChem SID: 162050236
• PubChem CID: 16774111

CALCULATED PROPERTIES

• Acid pKa: 14.202177
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3043694
• LogD (pH = 7.4): 1.3045263
• Log P: 1.3045284
• Molar Refractivity: 53.237 cm^3
• Polarizability: 19.004421 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false