3-[2-(trifluoromethyl)phenyl]pyridin-4-amine

• ChemBase ID: 796969
• Molecular Formular: C12H9F3N2
• Molecular Mass: 238.2084696
• Monoisotopic Mass: 238.07178296
• SMILES: n1cc(c(cc1)N)c1c(cccc1)C(F)(F)F
• Canonical SMILES: Nc1ccncc1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H9F3N2/c13-12(14,15)10-4-2-1-3-8(10)9-7-17-6-5-11(9)16/h1-7H,(H2,16,17)
• InChIKey: PDBQPEVFUARRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)phenyl]pyridin-4-amine
• IUPAC Traditional name: 3-[2-(trifluoromethyl)phenyl]pyridin-4-amine
• Synonyms: 3-(2-(TrifluoroMethyl)phenyl)pyridin-4-aMine

Database IDs

• CAS Number: 1261814-93-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4697318
• LogD (pH = 7.4): 1.6620821
• Log P: 2.4517212
• Molar Refractivity: 59.7114 cm^3
• Polarizability: 22.471357 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%