methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate

• ChemBase ID: 259687
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: C(F)(F)(F)CNCCC(=O)OC
• Canonical SMILES: COC(=O)CCNCC(F)(F)F
• InChI: InChI=1S/C6H10F3NO2/c1-12-5(11)2-3-10-4-6(7,8)9/h10H,2-4H2,1H3
• InChIKey: MOQNGAYEXRWODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate
• Synonyms: methyl 3-[(2,2,2-trifluoroethyl)amino]propanoate

Database IDs

• MDL Number: MFCD11651188
• PubChem SID: 164315597
• PubChem CID: 39869138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5467494
• LogD (pH = 7.4): 0.62205803
• Log P: 0.62310785
• Molar Refractivity: 35.6966 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): 1.194

Product Information

• Purity: 95%