3-methoxy-2-(trifluoromethyl)pyridine

• ChemBase ID: 236885
• Molecular Formular: C7H6F3NO
• Molecular Mass: 177.1238496
• Monoisotopic Mass: 177.04014848
• SMILES: c1(C(F)(F)F)ncccc1OC
• Canonical SMILES: COc1cccnc1C(F)(F)F
• InChI: InChI=1S/C7H6F3NO/c1-12-5-3-2-4-11-6(5)7(8,9)10/h2-4H,1H3
• InChIKey: SKBPGFAXGVJYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-methoxy-2-(trifluoromethyl)pyridine
• Synonyms: 3-methoxy-2-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD13185702
• PubChem SID: 164292795
• PubChem CID: 69019921

CALCULATED PROPERTIES

• Molar Refractivity: 35.966 cm^3
• Polarizability: 13.279693 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8615795
• LogD (pH = 7.4): 1.8616006
• Log P: 1.8616009

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.045

Product Information

• Purity: 95%