methyl 3-amino-3-[4-(trifluoromethyl)phenyl]propanoate

• ChemBase ID: 247752
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(c1ccc(C(CC(=O)OC)N)cc1)(F)(F)F
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)C(F)(F)F)N
• InChI: InChI=1S/C11H12F3NO2/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)11(12,13)14/h2-5,9H,6,15H2,1H3
• InChIKey: SNVRBOCTVFEKPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-[4-(trifluoromethyl)phenyl]propanoate
• IUPAC Traditional name: methyl 3-amino-3-[4-(trifluoromethyl)phenyl]propanoate
• Synonyms: methyl 3-amino-3-[4-(trifluoromethyl)phenyl]propanoate

Database IDs

• MDL Number: MFCD06200570
• PubChem SID: 164303662
• PubChem CID: 2769460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94413424
• LogD (pH = 7.4): 0.50093323
• Log P: 1.89752
• Molar Refractivity: 55.7284 cm^3
• Polarizability: 21.156963 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%