5,5,5-trifluoropentanenitrile

• ChemBase ID: 99575
• Molecular Formular: C5H6F3N
• Molecular Mass: 137.1030496
• Monoisotopic Mass: 137.04523386
• SMILES: N#CCCCC(F)(F)F
• Canonical SMILES: N#CCCCC(F)(F)F
• InChI: InChI=1S/C5H6F3N/c6-5(7,8)3-1-2-4-9/h1-3H2
• InChIKey: JUBKTXQLCVDDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,5-trifluoropentanenitrile
• IUPAC Traditional name: 5,5,5-trifluoropentanenitrile
• Synonyms: 5,5,5-Trifluorovaleronitrile; 5,5,5-Trifluoropentanonitrile 98%

Database IDs

• CAS Number: 89866-61-5
• MDL Number: MFCD08059547
• PubChem SID: 162085838
• PubChem CID: 11819135

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6144378
• LogD (pH = 7.4): 1.6144378
• Log P: 1.6144378
• Molar Refractivity: 26.2352 cm^3
• Polarizability: 9.384359 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60°C/10mm

Safety Information

• Storage Warning: Toxic