5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanenitrile

• ChemBase ID: 98698
• Molecular Formular: C7H4F9N
• Molecular Mass: 273.0989888
• Monoisotopic Mass: 273.02000311
• SMILES: FC(C(C(F)(F)F)(C(F)(F)F)CCC#N)(F)F
• Canonical SMILES: N#CCCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H4F9N/c8-5(9,10)4(2-1-3-17,6(11,12)13)7(14,15)16/h1-2H2
• InChIKey: ZSUQCQIRAHYPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanenitrile
• IUPAC Traditional name: 5,5,5-trifluoro-4,4-bis(trifluoromethyl)pentanenitrile
• Synonyms: 4,4-Bis(trifluoromethyl)-5,5,5-trifluorovaleronitrile; 4,4-Bis(trifluoromethyl)-5,5,5-trifluoropentanonitrile

Database IDs

• CAS Number: 5634-47-9
• MDL Number: MFCD01075295
• PubChem SID: 162085082
• PubChem CID: 2773219

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1046238
• LogD (pH = 7.4): 3.1046238
• Log P: 3.1046238
• Molar Refractivity: 37.2731 cm^3
• Polarizability: 13.262083 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25°C
• Boiling Point: 80°C/55mm

Safety Information

• Storage Warning: Toxic