N-[3,5-bis(trifluoromethyl)phenyl]-1-cyanomethanecarbohydrazonoyl cyanide

• ChemBase ID: 96514
• Molecular Formular: C11H4F6N4
• Molecular Mass: 306.1666792
• Monoisotopic Mass: 306.03401547
• SMILES: N(=C(C#N)C#N)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: N#CC(=NNc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
• InChI: InChI=1S/C11H4F6N4/c12-10(13,14)6-1-7(11(15,16)17)3-8(2-6)20-21-9(4-18)5-19/h1-3,20H
• InChIKey: RSQQTABIHVIOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-1-cyanomethanecarbohydrazonoyl cyanide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-1-cyanomethanecarbohydrazonoyl cyanide
• Synonyms: 2-{2-[3,5-di(trifluoromethyl)phenyl]hydrazono}malononitrile

Database IDs

• CAS Number: 138555-70-1
• MDL Number: MFCD00278324
• PubChem SID: 162083163
• PubChem CID: 2781636

CALCULATED PROPERTIES

• Acid pKa: 10.22554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3452525
• LogD (pH = 7.4): 4.344624
• Log P: 4.3452606
• Molar Refractivity: 61.4283 cm^3
• Polarizability: 20.352493 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%