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

• ChemBase ID: 812129
• Molecular Formular: C13H8F3NO
• Molecular Mass: 251.2039296
• Monoisotopic Mass: 251.05579854
• SMILES: c1c(cnc(c1)c1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(nc1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)11-3-1-2-10(6-11)12-5-4-9(8-18)7-17-12/h1-8H
• InChIKey: AHCRWZXATBSDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.376863
• LogD (pH = 7.4): 3.378973
• Log P: 3.379
• Molar Refractivity: 61.223 cm^3
• Polarizability: 23.256468 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%