6-[2-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde

• ChemBase ID: 812133
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: n1c(ccc(c1)C=O)c1c(cccc1)OC(F)(F)F
• Canonical SMILES: O=Cc1ccc(nc1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-12-4-2-1-3-10(12)11-6-5-9(8-18)7-17-11/h1-8H
• InChIKey: IEUIBTZYILTLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.931896
• LogD (pH = 7.4): 3.9322584
• Log P: 3.932263
• Molar Refractivity: 58.3196 cm^3
• Polarizability: 24.014511 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%