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

• ChemBase ID: 279114
• Molecular Formular: C11H13ClF3NO2
• Molecular Mass: 283.6746296
• Monoisotopic Mass: 283.058691
• SMILES: C(c1cc(C(CC(=O)OC)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: COC(=O)CC(c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C11H12F3NO2.ClH/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14;/h2-5,9H,6,15H2,1H3;1H
• InChIKey: DGWMURZHACRUMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233597
• PubChem SID: 164335024
• PubChem CID: 54595147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9204785
• LogD (pH = 7.4): 0.5603298
• 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%