methyl(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 19008
• Molecular Formular: C3H7ClF3N
• Molecular Mass: 149.5425896
• Monoisotopic Mass: 149.02191157
• SMILES: C(F)(F)(F)CNC.Cl
• Canonical SMILES: CNCC(F)(F)F.Cl
• InChI: InChI=1S/C3H6F3N.ClH/c1-7-2-3(4,5)6;/h7H,2H2,1H3;1H
• InChIKey: CUOWKFXFKFXJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: methyl(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: N-methyl-N-(2,2,2-trifluoroethyl)amine hydrochloride; 2,2,2-Trifluoro-N-methylethanamine hydrochloride; Methyl-(2,2,2-trifluoro-ethyl)-amine hydrochloride

Database IDs

• CAS Number: 2730-52-1
• MDL Number: MFCD08448126
• PubChem SID: 160982315
• PubChem CID: 22496068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.55274457
• LogD (pH = 7.4): 0.7588408
• Log P: 0.76221776
• Molar Refractivity: 20.1435 cm^3
• Polarizability: 7.3910728 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.77

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%