5-[3-(trifluoromethyl)phenyl]pyridin-2-amine

• ChemBase ID: 241900
• Molecular Formular: C12H9F3N2
• Molecular Mass: 238.2084696
• Monoisotopic Mass: 238.07178296
• SMILES: C(c1cc(c2cnc(N)cc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2/c13-12(14,15)10-3-1-2-8(6-10)9-4-5-11(16)17-7-9/h1-7H,(H2,16,17)
• InChIKey: HZNFABRHAXANIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]pyridin-2-amine
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]pyridin-2-amine
• Synonyms: 5-[3-(trifluoromethyl)phenyl]pyridin-2-amine

Database IDs

• MDL Number: MFCD06802142
• PubChem SID: 164297810
• PubChem CID: 10243267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2429075
• LogD (pH = 7.4): 3.0119839
• Log P: 3.0461788
• Molar Refractivity: 60.0249 cm^3
• Polarizability: 22.46915 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 3.132

Product Information

• Purity: 95%