2-{[3-(trifluoromethyl)phenyl]amino}acetohydrazide

• ChemBase ID: 230509
• Molecular Formular: C9H10F3N3O
• Molecular Mass: 233.1904096
• Monoisotopic Mass: 233.07759662
• SMILES: C(c1cc(NCC(=O)NN)ccc1)(F)(F)F
• Canonical SMILES: NNC(=O)CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H10F3N3O/c10-9(11,12)6-2-1-3-7(4-6)14-5-8(16)15-13/h1-4,14H,5,13H2,(H,15,16)
• InChIKey: BOGMWLKAYHXRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]amino}acetohydrazide
• IUPAC Traditional name: 2-{[3-(trifluoromethyl)phenyl]amino}acetohydrazide
• Synonyms: (3-Trifluoromethyl-phenylamino)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD03110639
• PubChem SID: 164286419
• PubChem CID: 788637

CALCULATED PROPERTIES

• Acid pKa: 11.168265
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.697329
• LogD (pH = 7.4): 0.6983567
• Log P: 0.69843745
• Molar Refractivity: 54.6164 cm^3
• Polarizability: 19.045788 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%