2-[(3,3,3-trifluoropropyl)amino]acetonitrile

• ChemBase ID: 236912
• Molecular Formular: C5H7F3N2
• Molecular Mass: 152.1176896
• Monoisotopic Mass: 152.05613289
• SMILES: C(CCNCC#N)(F)(F)F
• Canonical SMILES: N#CCNCCC(F)(F)F
• InChI: InChI=1S/C5H7F3N2/c6-5(7,8)1-3-10-4-2-9/h10H,1,3-4H2
• InChIKey: IDBIINOWBNGHGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3,3-trifluoropropyl)amino]acetonitrile
• IUPAC Traditional name: 2-[(3,3,3-trifluoropropyl)amino]acetonitrile
• Synonyms: 2-[(3,3,3-trifluoropropyl)amino]acetonitrile

Database IDs

• MDL Number: MFCD18298071
• PubChem SID: 164292822
• PubChem CID: 63226536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18780617
• LogD (pH = 7.4): 0.28592062
• Log P: 0.28732654
• Molar Refractivity: 29.6592 cm^3
• Polarizability: 10.877575 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.269

Product Information

• Purity: 95%