4-[4-(trifluoromethyl)phenyl]pyridine

• ChemBase ID: 65472
• Molecular Formular: C12H8F3N
• Molecular Mass: 223.1938296
• Monoisotopic Mass: 223.06088392
• SMILES: c1cc(ccn1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1ccncc1)(F)F
• InChI: InChI=1S/C12H8F3N/c13-12(14,15)11-3-1-9(2-4-11)10-5-7-16-8-6-10/h1-8H
• InChIKey: XKLRYMRLOBCRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenyl]pyridine
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenyl]pyridine
• Synonyms: 4-(4-(Trifluoromethyl)phenyl)pyridine

Database IDs

• CAS Number: 220000-88-4
• MDL Number: MFCD08235161
• PubChem SID: 162031211
• PubChem CID: 613965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1593418
• LogD (pH = 7.4): 3.2788222
• Log P: 3.2806473
• Molar Refractivity: 55.011 cm^3
• Polarizability: 21.307646 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%