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

• ChemBase ID: 811595
• Molecular Formular: C14H7F6NO
• Molecular Mass: 319.2018992
• Monoisotopic Mass: 319.04318317
• SMILES: n1cc(cc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H7F6NO/c15-13(16,17)11-2-9(3-12(4-11)14(18,19)20)10-1-8(7-22)5-21-6-10/h1-7H
• InChIKey: HBWFTFSZMSBSGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8672593
• LogD (pH = 7.4): 3.8709507
• Log P: 3.8709981
• Molar Refractivity: 67.5687 cm^3
• Polarizability: 24.651268 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%