3-[(3,3,3-trifluoropropyl)amino]propanenitrile

• ChemBase ID: 236626
• Molecular Formular: C6H9F3N2
• Molecular Mass: 166.1442696
• Monoisotopic Mass: 166.07178296
• SMILES: C(CCNCCC#N)(F)(F)F
• Canonical SMILES: N#CCCNCCC(F)(F)F
• InChI: InChI=1S/C6H9F3N2/c7-6(8,9)2-5-11-4-1-3-10/h11H,1-2,4-5H2
• InChIKey: CPCMSNMGEMRMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3,3-trifluoropropyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(3,3,3-trifluoropropyl)amino]propanenitrile
• Synonyms: 3-[(3,3,3-trifluoropropyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD18262893
• PubChem SID: 164292536
• PubChem CID: 60696348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1452668
• LogD (pH = 7.4): 0.29472035
• Log P: 0.47810692
• Molar Refractivity: 34.3586 cm^3
• Polarizability: 12.641449 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.055

Product Information

• Purity: 95%