5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbaldehyde

• ChemBase ID: 811580
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: n1cc(cc(c1)c1cc(ccc1)OC(F)(F)F)C=O
• Canonical SMILES: O=Cc1cncc(c1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-12-3-1-2-10(5-12)11-4-9(8-18)6-17-7-11/h1-8H
• InChIKey: MSQIUBJWMXWHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5427198
• LogD (pH = 7.4): 3.546366
• Log P: 3.5464127
• Molar Refractivity: 58.6916 cm^3
• Polarizability: 24.008772 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%