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

• ChemBase ID: 255926
• Molecular Formular: C11H15Cl2F2N3
• Molecular Mass: 298.1597064
• Monoisotopic Mass: 297.0611093
• SMILES: n1(c(nc2c1cccc2)C(CN)C)C(F)F.Cl.Cl
• Canonical SMILES: NCC(c1nc2c(n1C(F)F)cccc2)C.Cl.Cl
• InChI: InChI=1S/C11H13F2N3.2ClH/c1-7(6-14)10-15-8-4-2-3-5-9(8)16(10)11(12)13;;/h2-5,7,11H,6,14H2,1H3;2*1H
• InChIKey: VUWMSNFSAZVMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09285092
• PubChem SID: 164311836
• PubChem CID: 16340554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.69177365
• LogD (pH = 7.4): 0.21338518
• Log P: 2.3888721
• Molar Refractivity: 56.9484 cm^3
• Polarizability: 22.842764 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%