6-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde

• ChemBase ID: 812135
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: n1c(ccc(c1)C=O)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(nc1)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-11-4-2-10(3-5-11)12-6-1-9(8-18)7-17-12/h1-8H
• InChIKey: NEKWUGFVJNIXIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-[4-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde
• Synonyms: 2-(4-(TRIFLUOROMETHOXY)PHENYL)PYRIDINE-5-CARBOXALDEHYDE

Database IDs

• CAS Number: 851069-97-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.929519
• LogD (pH = 7.4): 3.9322283
• Log P: 3.932263
• Molar Refractivity: 58.3196 cm^3
• Polarizability: 24.008402 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%