N-{[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}cyclopropanamine

• ChemBase ID: 280130
• Molecular Formular: C12H13F2N3
• Molecular Mass: 237.2485264
• Monoisotopic Mass: 237.10775387
• SMILES: n1(c(nc2c1cccc2)CNC1CC1)C(F)F
• Canonical SMILES: FC(n1c(CNC2CC2)nc2c1cccc2)F
• InChI: InChI=1S/C12H13F2N3/c13-12(14)17-10-4-2-1-3-9(10)16-11(17)7-15-8-5-6-8/h1-4,8,12,15H,5-7H2
• InChIKey: WAXXBHMRHFHENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[1-(difluoromethyl)-1,3-benzodiazol-2-yl]methyl}cyclopropanamine
• Synonyms: N-{[1-(difluoromethyl)-1H-benzimidazol-2-yl]methyl}cyclopropanamine

Database IDs

• MDL Number: MFCD09040734
• PubChem SID: 180665661
• PubChem CID: 16228780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11002475
• LogD (pH = 7.4): 1.8401164
• Log P: 2.507018
• Molar Refractivity: 59.6603 cm^3
• Polarizability: 24.03443 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%