methyl 3-[2,2,2-trifluoro-N-(propan-2-yl)acetamido]propanoate

• ChemBase ID: 248202
• Molecular Formular: C9H14F3NO3
• Molecular Mass: 241.2075696
• Monoisotopic Mass: 241.09257797
• SMILES: C(=O)(C(F)(F)F)N(CCC(=O)OC)C(C)C
• Canonical SMILES: COC(=O)CCN(C(=O)C(F)(F)F)C(C)C
• InChI: InChI=1S/C9H14F3NO3/c1-6(2)13(5-4-7(14)16-3)8(15)9(10,11)12/h6H,4-5H2,1-3H3
• InChIKey: XXJPQIOKGUINJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2,2,2-trifluoro-N-(propan-2-yl)acetamido]propanoate
• IUPAC Traditional name: methyl 3-(2,2,2-trifluoro-N-isopropylacetamido)propanoate
• Synonyms: methyl 3-[2,2,2-trifluoro-N-(propan-2-yl)acetamido]propanoate

Database IDs

• PubChem SID: 164304112
• PubChem CID: 71758409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1836655
• LogD (pH = 7.4): 1.1836655
• Log P: 1.1836655
• Molar Refractivity: 49.99 cm^3
• Polarizability: 18.907265 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%