{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(methyl)amine

• ChemBase ID: 254814
• Molecular Formular: C6H9F2N3
• Molecular Mass: 161.1525664
• Monoisotopic Mass: 161.07645374
• SMILES: n1(c(ncc1)CNC)C(F)F
• Canonical SMILES: CNCc1nccn1C(F)F
• InChI: InChI=1S/C6H9F2N3/c1-9-4-5-10-2-3-11(5)6(7)8/h2-3,6,9H,4H2,1H3
• InChIKey: PCACBZDNEUJGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}(methyl)amine
• IUPAC Traditional name: {[1-(difluoromethyl)imidazol-2-yl]methyl}(methyl)amine
• Synonyms: N-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}-N-methylamine

Database IDs

• MDL Number: MFCD09040727
• PubChem SID: 164310724
• PubChem CID: 16228773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6531199
• LogD (pH = 7.4): 0.04074153
• Log P: 0.63672537
• Molar Refractivity: 36.4934 cm^3
• Polarizability: 13.760005 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.349

Product Information

• Purity: 95%