N-phenyl-2-(trifluoromethyl)pyridin-4-amine

• ChemBase ID: 54734
• Molecular Formular: C12H9F3N2
• Molecular Mass: 238.2084696
• Monoisotopic Mass: 238.07178296
• SMILES: C(c1cc(Nc2ccccc2)ccn1)(F)(F)F
• Canonical SMILES: FC(c1nccc(c1)Nc1ccccc1)(F)F
• InChI: InChI=1S/C12H9F3N2/c13-12(14,15)11-8-10(6-7-16-11)17-9-4-2-1-3-5-9/h1-8H,(H,16,17)
• InChIKey: WXXPKLLGBFYALB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-(trifluoromethyl)pyridin-4-amine
• IUPAC Traditional name: N-phenyl-2-(trifluoromethyl)pyridin-4-amine
• Synonyms: N-Phenyl-2-(trifluoromethyl)pyridin-4-amine

Database IDs

• CAS Number: 234112-18-6
• MDL Number: MFCD13190612
• PubChem SID: 162059497
• PubChem CID: 15422462

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.432825
• LogD (pH = 7.4): 3.458855
• Log P: 3.459198
• Molar Refractivity: 57.989 cm^3
• Polarizability: 21.214546 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.063673
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%