6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

• ChemBase ID: 811493
• Molecular Formular: C14H7F6NO
• Molecular Mass: 319.2018992
• Monoisotopic Mass: 319.04318317
• SMILES: n1c(cccc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO/c15-13(16,17)9-4-8(5-10(6-9)14(18,19)20)12-3-1-2-11(7-22)21-12/h1-7H
• InChIKey: ZEGFTCBQIVKNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-[3,5-bis(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• Synonyms: 6-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.930593
• LogD (pH = 7.4): 4.931381
• Log P: 4.9313917
• Molar Refractivity: 66.8115 cm^3
• Polarizability: 24.656616 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%