6-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde

• ChemBase ID: 811478
• Molecular Formular: C13H8F3NO
• Molecular Mass: 251.2039296
• Monoisotopic Mass: 251.05579854
• SMILES: n1c(cccc1c1ccc(cc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)10-6-4-9(5-7-10)12-3-1-2-11(8-18)17-12/h1-8H
• InChIKey: PLDDJIHJHBOTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde
• Synonyms: 6-[4-(TRIFLUOROMETHYL)PHENYL]PYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 638214-10-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0525527
• LogD (pH = 7.4): 4.0535307
• Log P: 4.053543
• Molar Refractivity: 60.8378 cm^3
• Polarizability: 23.259531 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%