methyl 3-[(3,3,3-trifluoropropyl)amino]propanoate

• ChemBase ID: 234839
• Molecular Formular: C7H12F3NO2
• Molecular Mass: 199.1708896
• Monoisotopic Mass: 199.08201329
• SMILES: C(CCNCCC(=O)OC)(F)(F)F
• Canonical SMILES: COC(=O)CCNCCC(F)(F)F
• InChI: InChI=1S/C7H12F3NO2/c1-13-6(12)2-4-11-5-3-7(8,9)10/h11H,2-5H2,1H3
• InChIKey: OWMUFQWIZWUGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18262890
• PubChem SID: 164290749
• PubChem CID: 60696344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4507675
• LogD (pH = 7.4): -0.8293064
• Log P: 0.57973975
• Molar Refractivity: 40.1484 cm^3
• Polarizability: 15.464857 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.678

Product Information

• Purity: 95%