2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid hydrochloride

• ChemBase ID: 274534
• Molecular Formular: C13H17ClF3NO2
• Molecular Mass: 311.7277896
• Monoisotopic Mass: 311.08999113
• SMILES: C(c1cc(C(C(=O)O)N(CC)CC)ccc1)(F)(F)F.Cl
• Canonical SMILES: CCN(C(c1cccc(c1)C(F)(F)F)C(=O)O)CC.Cl
• InChI: InChI=1S/C13H16F3NO2.ClH/c1-3-17(4-2)11(12(18)19)9-6-5-7-10(8-9)13(14,15)16;/h5-8,11H,3-4H2,1-2H3,(H,18,19);1H
• InChIKey: CPGPSSRFDVUWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid hydrochloride
• IUPAC Traditional name: (diethylamino)[3-(trifluoromethyl)phenyl]acetic acid hydrochloride
• Synonyms: 2-(diethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18838865
• PubChem SID: 164330444
• PubChem CID: 54593227

CALCULATED PROPERTIES

• Acid pKa: 1.3774422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46567518
• LogD (pH = 7.4): 0.46398398
• Log P: 0.4656463
• Molar Refractivity: 65.9015 cm^3
• Polarizability: 24.54026 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%