2-[(2,2,2-trifluoroethyl)amino]acetonitrile hydrochloride

• ChemBase ID: 235396
• Molecular Formular: C4H6ClF3N2
• Molecular Mass: 174.5520496
• Monoisotopic Mass: 174.01716054
• SMILES: C(F)(F)(F)CNCC#N.Cl
• Canonical SMILES: N#CCNCC(F)(F)F.Cl
• InChI: InChI=1S/C4H5F3N2.ClH/c5-4(6,7)3-9-2-1-8;/h9H,2-3H2;1H
• InChIKey: CDLXPHUZMXMNDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22056414
• PubChem SID: 164291306
• PubChem CID: 71755502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29813898
• LogD (pH = 7.4): 0.2981498
• Log P: 0.29814994
• Molar Refractivity: 25.2074 cm^3
• Polarizability: 9.133045 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.248

Product Information

• Purity: 95%