3-bromo-2-methoxy-5-(trifluoromethyl)pyridine

• ChemBase ID: 804474
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: n1c(c(cc(c1)C(F)(F)F)Br)OC
• Canonical SMILES: COc1ncc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c1-13-6-5(8)2-4(3-12-6)7(9,10)11/h2-3H,1H3
• InChIKey: YUDYUCKEWCVXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methoxy-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-methoxy-5-(trifluoromethyl)pyridine
• Synonyms: 3-BROMO-2-METHOXY-5-TRIFLUOROMETHYLPYRIDINE

Database IDs

• CAS Number: 1020252-76-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8389587
• LogD (pH = 7.4): 2.8389606
• Log P: 2.8389606
• Molar Refractivity: 44.2743 cm^3
• Polarizability: 16.492195 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%