2-chloro-N'-[(1E)-phenylmethylidene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide

• ChemBase ID: 233328
• Molecular Formular: C16H12ClF3N2O
• Molecular Mass: 340.7274896
• Monoisotopic Mass: 340.05902535
• SMILES: N(/N=C/c1ccccc1)(C(=O)CCl)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCC(=O)N(c1cccc(c1)C(F)(F)F)/N=C/c1ccccc1
• InChI: InChI=1S/C16H12ClF3N2O/c17-10-15(23)22(21-11-12-5-2-1-3-6-12)14-8-4-7-13(9-14)16(18,19)20/h1-9,11H,10H2/b21-11+
• InChIKey: PGTUSOAQOFDCGL-SRZZPIQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[(1E)-phenylmethylidene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[(1E)-phenylmethylidene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide
• Synonyms: 2-chloro-N'-[(1E)-phenylmethylene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide

Database IDs

• MDL Number: MFCD04636868
• PubChem SID: 164289238
• PubChem CID: 9635826

CALCULATED PROPERTIES

• Acid pKa: 14.715412
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.405787
• LogD (pH = 7.4): 4.405787
• Log P: 4.405787
• Molar Refractivity: 82.9662 cm^3
• Polarizability: 30.291237 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.067

Product Information

• Purity: 95%