2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetohydrazide

• ChemBase ID: 233130
• Molecular Formular: C10H9F3N4O
• Molecular Mass: 258.1998696
• Monoisotopic Mass: 258.07284559
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)Cn1c2ccccc2nc1C(F)(F)F
• InChI: InChI=1S/C10H9F3N4O/c11-10(12,13)9-15-6-3-1-2-4-7(6)17(9)5-8(18)16-14/h1-4H,5,14H2,(H,16,18)
• InChIKey: DWLHFONLMSROEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02814506
• PubChem SID: 164289040
• PubChem CID: 3755389

CALCULATED PROPERTIES

• Acid pKa: 11.103637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1092154
• LogD (pH = 7.4): 1.1130089
• Log P: 1.1131384
• Molar Refractivity: 57.707 cm^3
• Polarizability: 22.120726 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.865

Product Information

• Purity: 95%