1-cyano-N-[4-(trifluoromethyl)phenyl]methanecarbohydrazonoyl cyanide

• ChemBase ID: 101954
• Molecular Formular: C10H5F3N4
• Molecular Mass: 238.1687096
• Monoisotopic Mass: 238.04663084
• SMILES: C(c1ccc(NN=C(C#N)C#N)cc1)(F)(F)F
• Canonical SMILES: N#CC(=NNc1ccc(cc1)C(F)(F)F)C#N
• InChI: InChI=1S/C10H5F3N4/c11-10(12,13)7-1-3-8(4-2-7)16-17-9(5-14)6-15/h1-4,16H
• InChIKey: VFGZASZXLDMQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-N-[4-(trifluoromethyl)phenyl]methanecarbohydrazonoyl cyanide
• IUPAC Traditional name: 1-cyano-N-[4-(trifluoromethyl)phenyl]methanecarbohydrazonoyl cyanide
• Synonyms: 2-{2-[4-(trifluoromethyl)phenyl]hydrazono}malononitrile

Database IDs

• CAS Number: 7089-17-0
• MDL Number: MFCD00278327
• PubChem SID: 162088123
• PubChem CID: 2781638

CALCULATED PROPERTIES

• Acid pKa: 10.91989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4674106
• LogD (pH = 7.4): 3.4672835
• Log P: 3.4674122
• Molar Refractivity: 55.4546 cm^3
• Polarizability: 18.704348 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%