2-[(2,2,2-trifluoroethyl)amino]acetic acid hydrochloride

• ChemBase ID: 268803
• Molecular Formular: C4H7ClF3NO2
• Molecular Mass: 193.5520896
• Monoisotopic Mass: 193.01174081
• SMILES: C(F)(F)(F)CNCC(=O)O.Cl
• Canonical SMILES: OC(=O)CNCC(F)(F)F.Cl
• InChI: InChI=1S/C4H6F3NO2.ClH/c5-4(6,7)2-8-1-3(9)10;/h8H,1-2H2,(H,9,10);1H
• InChIKey: DMKRWLAXKNCPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16817435
• PubChem SID: 164324713
• PubChem CID: 50988793

CALCULATED PROPERTIES

• Acid pKa: 2.176248
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8658295
• LogD (pH = 7.4): -3.1624215
• Log P: -0.69327384
• Molar Refractivity: 26.2281 cm^3
• Polarizability: 10.00592 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -2.831

Product Information

• Purity: 95%