4-methoxy-2-(trifluoromethyl)pyridine

• ChemBase ID: 288169
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: COc1cc(ncc1)C(F)(F)F
• Canonical SMILES: COc1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-12-5-2-3-11-6(4-5)7(8,9)10/h2-4H,1H3
• InChIKey: SIEFLGNRQSDDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-methoxy-2-(trifluoromethyl)pyridine
• Synonyms: 4-Methoxy-2-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1065103-97-0
• PubChem SID: 180673700
• PubChem CID: 20735119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8606405
• LogD (pH = 7.4): 1.8615888
• Log P: 1.8616009
• Molar Refractivity: 35.966 cm^3
• Polarizability: 13.276228 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%