2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 268699
• Molecular Formular: C10H8Cl2F4N2
• Molecular Mass: 303.0835328
• Monoisotopic Mass: 302.00006651
• SMILES: n1(c(nc2c1ccc(c2)F)CCl)CC(F)(F)F.Cl
• Canonical SMILES: ClCc1nc2c(n1CC(F)(F)F)ccc(c2)F.Cl
• InChI: InChI=1S/C10H7ClF4N2.ClH/c11-4-9-16-7-3-6(12)1-2-8(7)17(9)5-10(13,14)15;/h1-3H,4-5H2;1H
• InChIKey: QMLOWZJKHJFHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)-1,3-benzodiazole hydrochloride
• Synonyms: 2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole hydrochloride

Database IDs

• MDL Number: MFCD16817422
• PubChem SID: 164324609
• PubChem CID: 50988617

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1634822
• LogD (pH = 7.4): 3.240306
• Log P: 3.241387
• Molar Refractivity: 54.7256 cm^3
• Polarizability: 21.059341 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.605

Product Information

• Purity: 95%