3-[(2,2,2-trifluoroethyl)amino]propanenitrile hydrochloride

• ChemBase ID: 271710
• Molecular Formular: C5H8ClF3N2
• Molecular Mass: 188.5786296
• Monoisotopic Mass: 188.03281061
• SMILES: C(F)(F)(F)CNCCC#N.Cl
• Canonical SMILES: N#CCCNCC(F)(F)F.Cl
• InChI: InChI=1S/C5H7F3N2.ClH/c6-5(7,8)4-10-3-1-2-9;/h10H,1,3-4H2;1H
• InChIKey: BVIDZFYVKRFZSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,2,2-trifluoroethyl)amino]propanenitrile hydrochloride
• IUPAC Traditional name: 3-[(2,2,2-trifluoroethyl)amino]propanenitrile hydrochloride
• Synonyms: 3-[(2,2,2-trifluoroethyl)amino]propanenitrile hydrochloride

Database IDs

• MDL Number: MFCD18089413
• PubChem SID: 164327620
• PubChem CID: 50988608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53340083
• LogD (pH = 7.4): 0.53514045
• Log P: 0.5351627
• Molar Refractivity: 29.9068 cm^3
• Polarizability: 10.87792 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.076

Product Information

• Purity: 95%