4-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine

• ChemBase ID: 51076
• Molecular Formular: C12H7F4N
• Molecular Mass: 241.1842928
• Monoisotopic Mass: 241.05146211
• SMILES: C(c1c(ccc(c1)c1ccncc1)F)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C12H7F4N/c13-11-2-1-9(7-10(11)12(14,15)16)8-3-5-17-6-4-8/h1-7H
• InChIKey: NWIUVCJKXMFSPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine
• IUPAC Traditional name: 4-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine
• Synonyms: 2-Fluoro-5-(4-pyridinyl)benzotrifluoride

Database IDs

• CAS Number: 388118-59-0
• MDL Number: MFCD15477105
• PubChem SID: 162055839
• PubChem CID: 21906758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2993422
• LogD (pH = 7.4): 3.4214756
• Log P: 3.4233491
• Molar Refractivity: 55.2274 cm^3
• Polarizability: 21.08452 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%