N-[4-amino-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide

• ChemBase ID: 252985
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)C2CC2)c1)N
• Canonical SMILES: O=C(C1CC1)Nc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)8-5-7(3-4-9(8)15)16-10(17)6-1-2-6/h3-6H,1-2,15H2,(H,16,17)
• InChIKey: KBEJBXIBRLQHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[4-amino-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
• Synonyms: N-[4-amino-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD08691277
• PubChem SID: 164308895
• PubChem CID: 16227553

CALCULATED PROPERTIES

• Acid pKa: 15.230449
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0395293
• LogD (pH = 7.4): 2.039673
• Log P: 2.039675
• Molar Refractivity: 58.9943 cm^3
• Polarizability: 20.511438 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%