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

• ChemBase ID: 252272
• Molecular Formular: C11H13F2N3
• Molecular Mass: 225.2378264
• Monoisotopic Mass: 225.10775387
• SMILES: n1(c(nc2c1cccc2)C(CN)C)C(F)F
• Canonical SMILES: NCC(c1nc2c(n1C(F)F)cccc2)C
• InChI: InChI=1S/C11H13F2N3/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
• InChIKey: SEMHBICJDBOMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444251
• PubChem SID: 164308182
• PubChem CID: 16227140

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

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%