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

• ChemBase ID: 252620
• Molecular Formular: C10H11F2N3
• Molecular Mass: 211.2112464
• Monoisotopic Mass: 211.09210381
• SMILES: n1(c(nc2c1cccc2)C(N)C)C(F)F
• Canonical SMILES: CC(c1nc2c(n1C(F)F)cccc2)N
• InChI: InChI=1S/C10H11F2N3/c1-6(13)9-14-7-4-2-3-5-8(7)15(9)10(11)12/h2-6,10H,13H2,1H3
• InChIKey: IIYRQEHOCIXDBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444436
• PubChem SID: 164308530
• PubChem CID: 16227333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41342884
• LogD (pH = 7.4): 1.243042
• Log P: 2.1776373
• Molar Refractivity: 52.1684 cm^3
• Polarizability: 21.085014 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%