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

• ChemBase ID: 252241
• Molecular Formular: C11H9F2N3
• Molecular Mass: 221.2060664
• Monoisotopic Mass: 221.07645374
• SMILES: n1(c(nc2c1cccc2)C(C#N)C)C(F)F
• Canonical SMILES: N#CC(c1nc2c(n1C(F)F)cccc2)C
• InChI: InChI=1S/C11H9F2N3/c1-7(6-14)10-15-8-4-2-3-5-9(8)16(10)11(12)13/h2-5,7,11H,1H3
• InChIKey: YSFPDURHYIPDGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08262840
• PubChem SID: 164308151
• PubChem CID: 16227131

CALCULATED PROPERTIES

• Acid pKa: 12.541142
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.020812
• LogD (pH = 7.4): 3.0260956
• Log P: 3.0261667
• Molar Refractivity: 54.2127 cm^3
• Polarizability: 21.269646 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%