5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde

• ChemBase ID: 811578
• Molecular Formular: C13H8F3NO
• Molecular Mass: 251.2039296
• Monoisotopic Mass: 251.05579854
• SMILES: n1cc(cc(c1)c1ccc(cc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO/c14-13(15,16)12-3-1-10(2-4-12)11-5-9(8-18)6-17-7-11/h1-8H
• InChIKey: YPJWCFBCSVKYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-[4-(trifluoromethyl)phenyl]pyridine-3-carbaldehyde
• Synonyms: 5-(4-TRIFLUOROMETHYLPHENYL)PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885959-40-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9892945
• LogD (pH = 7.4): 2.993101
• Log P: 2.9931495
• Molar Refractivity: 61.595 cm^3
• Polarizability: 23.253809 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%