4-{[5-(trifluoromethyl)pyridin-2-yl]amino}butanoic acid

• ChemBase ID: 277445
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: C(c1cnc(NCCCC(=O)O)cc1)(F)(F)F
• Canonical SMILES: OC(=O)CCCNc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O2/c11-10(12,13)7-3-4-8(15-6-7)14-5-1-2-9(16)17/h3-4,6H,1-2,5H2,(H,14,15)(H,16,17)
• InChIKey: MNQZWJWVLSAYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(trifluoromethyl)pyridin-2-yl]amino}butanoic acid
• IUPAC Traditional name: 4-{[5-(trifluoromethyl)pyridin-2-yl]amino}butanoic acid
• Synonyms: 4-{[5-(trifluoromethyl)pyridin-2-yl]amino}butanoic acid

Database IDs

• MDL Number: MFCD08445188
• PubChem SID: 164333355
• PubChem CID: 16228600

CALCULATED PROPERTIES

• Acid pKa: 3.8570082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.032933693
• LogD (pH = 7.4): -1.3925403
• Log P: 0.21680847
• Molar Refractivity: 55.9211 cm^3
• Polarizability: 19.806686 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.289

Product Information

• Purity: 95%