3-{methyl[3-(trifluoromethyl)phenyl]amino}propanoic acid hydrochloride

• ChemBase ID: 31888
• Molecular Formular: C11H13ClF3NO2
• Molecular Mass: 283.6746296
• Monoisotopic Mass: 283.058691
• SMILES: C(c1cc(N(CCC(=O)O)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: OC(=O)CCN(c1cccc(c1)C(F)(F)F)C.Cl
• InChI: InChI=1S/C11H12F3NO2.ClH/c1-15(6-5-10(16)17)9-4-2-3-8(7-9)11(12,13)14;/h2-4,7H,5-6H2,1H3,(H,16,17);1H
• InChIKey: NKHRGIWABIZOLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[3-(trifluoromethyl)phenyl]amino}propanoic acid hydrochloride
• IUPAC Traditional name: 3-{methyl[3-(trifluoromethyl)phenyl]amino}propanoic acid hydrochloride
• Synonyms: 3-[Methyl-(3-trifluoromethyl-phenyl)-amino]-propionic acid hydrochloride

Database IDs

• CAS Number: 1185101-15-8
• MDL Number: MFCD11506631
• PubChem SID: 160995195
• PubChem CID: 46736555

CALCULATED PROPERTIES

• Acid pKa: 3.101871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3775675
• LogD (pH = 7.4): -0.3040426
• Log P: 2.0484216
• Molar Refractivity: 57.2443 cm^3
• Polarizability: 20.59092 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false