ethyl 2-[(2,2,2-trifluoroethyl)amino]acetate hydrochloride

• ChemBase ID: 257538
• Molecular Formular: C6H11ClF3NO2
• Molecular Mass: 221.6052496
• Monoisotopic Mass: 221.04304094
• SMILES: C(F)(F)(F)CNCC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)CNCC(F)(F)F.Cl
• InChI: InChI=1S/C6H10F3NO2.ClH/c1-2-12-5(11)3-10-4-6(7,8)9;/h10H,2-4H2,1H3;1H
• InChIKey: QWNQOKQVSHNBRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505481
• PubChem SID: 164313448
• PubChem CID: 45286067

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74284315
• LogD (pH = 7.4): 0.74290234
• Log P: 0.7429031
• Molar Refractivity: 35.7458 cm^3
• Polarizability: 13.696189 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.41

Product Information

• Purity: 95%