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

• ChemBase ID: 811480
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: c1cc(nc(c1)C=O)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: O=Cc1cccc(n1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)19-11-5-1-3-9(7-11)12-6-2-4-10(8-18)17-12/h1-8H
• InChIKey: LTGRYPOXHXEXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 887980-16-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6060066
• LogD (pH = 7.4): 4.6067963
• Log P: 4.6068063
• Molar Refractivity: 57.9344 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%