4-(bromomethyl)-2-chloro-6-(trifluoromethyl)pyridine

• ChemBase ID: 244771
• Molecular Formular: C7H4BrClF3N
• Molecular Mass: 274.4655696
• Monoisotopic Mass: 272.91677347
• SMILES: C(c1nc(cc(c1)CBr)Cl)(F)(F)F
• Canonical SMILES: BrCc1cc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4BrClF3N/c8-3-4-1-5(7(10,11)12)13-6(9)2-4/h1-2H,3H2
• InChIKey: IFHISFXCMQUNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-2-chloro-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-(bromomethyl)-2-chloro-6-(trifluoromethyl)pyridine
• Synonyms: 4-(bromomethyl)-2-chloro-6-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD16610143
• PubChem SID: 164300681
• PubChem CID: 71757578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6162314
• LogD (pH = 7.4): 3.6162314
• Log P: 3.6162314
• Molar Refractivity: 48.2193 cm^3
• Polarizability: 17.667818 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.199

Product Information

• Purity: 95%