methyl 2-[(3,3,3-trifluoropropyl)amino]acetate hydrochloride

• ChemBase ID: 236511
• Molecular Formular: C6H11ClF3NO2
• Molecular Mass: 221.6052496
• Monoisotopic Mass: 221.04304094
• SMILES: C(CCNCC(=O)OC)(F)(F)F.Cl
• Canonical SMILES: COC(=O)CNCCC(F)(F)F.Cl
• InChI: InChI=1S/C6H10F3NO2.ClH/c1-12-5(11)4-10-3-2-6(7,8)9;/h10H,2-4H2,1H3;1H
• InChIKey: WEDZYMGBBPAHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3,3,3-trifluoropropyl)amino]acetate hydrochloride
• IUPAC Traditional name: methyl 2-[(3,3,3-trifluoropropyl)amino]acetate hydrochloride
• Synonyms: methyl 2-[(3,3,3-trifluoropropyl)amino]acetate hydrochloride

Database IDs

• MDL Number: MFCD22196599
• PubChem SID: 164292421
• PubChem CID: 71755726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0071657533
• LogD (pH = 7.4): 0.3813201
• Log P: 0.3889594
• Molar Refractivity: 35.449 cm^3
• Polarizability: 13.695839 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.365

Product Information

• Purity: 95%