N-[(hydrazinecarbonyl)methyl]-2-(trifluoromethyl)benzamide

• ChemBase ID: 113658
• Molecular Formular: C10H10F3N3O2
• Molecular Mass: 261.2005096
• Monoisotopic Mass: 261.07251124
• SMILES: C(c1c(C(=O)NCC(=O)NN)cccc1)(F)(F)F
• Canonical SMILES: NNC(=O)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H10F3N3O2/c11-10(12,13)7-4-2-1-3-6(7)9(18)15-5-8(17)16-14/h1-4H,5,14H2,(H,15,18)(H,16,17)
• InChIKey: WUBIJSKYXHYREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(hydrazinecarbonyl)methyl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[(hydrazinecarbonyl)methyl]-2-(trifluoromethyl)benzamide
• Synonyms: N-Hydrazinocarbonylmethyl-2-trifluoromethyl-benzamide

Database IDs

• MDL Number: MFCD04440792
• PubChem SID: 162098444
• PubChem CID: 2049595

CALCULATED PROPERTIES

• Acid pKa: 10.896753
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.29902306
• LogD (pH = 7.4): 0.29983938
• Log P: 0.29997566
• Molar Refractivity: 58.3977 cm^3
• Polarizability: 20.844324 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.49476

Product Information

• Purity: 95+%