6-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

• ChemBase ID: 812130
• Molecular Formular: C13H8F3NO
• Molecular Mass: 251.2039296
• Monoisotopic Mass: 251.05579854
• SMILES: n1cc(ccc1c1ccc(cc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)11-4-2-10(3-5-11)12-6-1-9(8-18)7-17-12/h1-8H
• InChIKey: ORGBUOFMDHPPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
• Synonyms: 6-(4-TRIFLUOROMETHYL-PHENYL)-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 356058-14-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.376646
• LogD (pH = 7.4): 3.3789701
• Log P: 3.379
• Molar Refractivity: 61.223 cm^3
• Polarizability: 23.255575 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%