methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate hydrochloride

• ChemBase ID: 259875
• Molecular Formular: C11H13ClF3NO3
• Molecular Mass: 299.6740296
• Monoisotopic Mass: 299.05360562
• SMILES: C(Oc1ccc(C(CC(=O)OC)N)cc1)(F)(F)F.Cl
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)OC(F)(F)F)N.Cl
• InChI: InChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H
• InChIKey: OBORESBJWJFYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197054
• PubChem SID: 164315785
• PubChem CID: 42957249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39307255
• LogD (pH = 7.4): 1.0483705
• Log P: 2.450783
• Molar Refractivity: 52.825 cm^3
• Polarizability: 21.938334 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%