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

• ChemBase ID: 279457
• Molecular Formular: C12H9F3N2
• Molecular Mass: 238.2084696
• Monoisotopic Mass: 238.07178296
• SMILES: C(c1ccc(c2c(N)cncc2)cc1)(F)(F)F
• Canonical SMILES: Nc1cnccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2/c13-12(14,15)9-3-1-8(2-4-9)10-5-6-17-7-11(10)16/h1-7H,16H2
• InChIKey: QJKHVLKCYZHFIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441550
• PubChem SID: 164335367
• PubChem CID: 54595295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1250196
• LogD (pH = 7.4): 2.4447455
• Log P: 2.4517212
• Molar Refractivity: 59.7114 cm^3
• Polarizability: 22.469763 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.132

Product Information

• Purity: 95%