5-(trifluoromethyl)pyridine-3-carbaldehyde

• ChemBase ID: 803057
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: n1cc(cc(c1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6-1-5(4-12)2-11-3-6/h1-4H
• InChIKey: KIEHHNVILFHOIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-3-carbaldehyde
• Synonyms: 5-(TRIFLUOROMETHYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 131747-67-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.344978
• LogD (pH = 7.4): 1.3459123
• Log P: 1.3459243
• Molar Refractivity: 36.4588 cm^3
• Polarizability: 12.696907 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%