2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 273523
• Molecular Formular: C10H13Cl2F2N3
• Molecular Mass: 284.1331264
• Monoisotopic Mass: 283.04545923
• SMILES: n1(c(nc2c1cccc2)CCN)C(F)F.Cl.Cl
• Canonical SMILES: NCCc1nc2c(n1C(F)F)cccc2.Cl.Cl
• InChI: InChI=1S/C10H11F2N3.2ClH/c11-10(12)15-8-4-2-1-3-7(8)14-9(15)5-6-13;;/h1-4,10H,5-6,13H2;2*1H
• InChIKey: IXCJHJTXUVZCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]ethanamine dihydrochloride
• Synonyms: 2-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18785499
• PubChem SID: 164329433
• PubChem CID: 54592865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.251001
• LogD (pH = 7.4): -0.31253132
• Log P: 1.845886
• Molar Refractivity: 52.3739 cm^3
• Polarizability: 21.010048 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.938

Product Information

• Purity: 95%