N'-[3-(trifluoromethyl)phenyl]acetohydrazide

• ChemBase ID: 97815
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: N(c1cccc(c1)C(F)(F)F)NC(=O)C
• Canonical SMILES: CC(=O)NNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c1-6(15)13-14-8-4-2-3-7(5-8)9(10,11)12/h2-5,14H,1H3,(H,13,15)
• InChIKey: XIKXWQIRMDLZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[3-(trifluoromethyl)phenyl]acetohydrazide
• IUPAC Traditional name: N'-[3-(trifluoromethyl)phenyl]acetohydrazide
• Synonyms: 3-(N'-Acetylhydrazino)benzotrifluoride; N-Acetyl-N'-[3-(trifluoromethyl)phenyl]hydrazine; Acetic acid N'-(3-trifluoromethylphenyl)hydrazide; N'-[3-(Trifluoromethyl)phenyl]acetohydrazide

Database IDs

• PubChem SID: 162104987
• PubChem CID: 19622674

CALCULATED PROPERTIES

• Acid pKa: 12.159676
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9497632
• LogD (pH = 7.4): 1.9497565
• Log P: 1.9497632
• Molar Refractivity: 50.1202 cm^3
• Polarizability: 17.612442 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon