ethyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine hydrochloride

• ChemBase ID: 276413
• Molecular Formular: C11H15ClF3N
• Molecular Mass: 253.6917096
• Monoisotopic Mass: 253.08451183
• SMILES: C(c1cc(C(NCC)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: CCNC(c1cccc(c1)C(F)(F)F)C.Cl
• InChI: InChI=1S/C11H14F3N.ClH/c1-3-15-8(2)9-5-4-6-10(7-9)11(12,13)14;/h4-8,15H,3H2,1-2H3;1H
• InChIKey: PLFADWBEQUKYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine hydrochloride
• IUPAC Traditional name: ethyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine hydrochloride
• Synonyms: ethyl({1-[3-(trifluoromethyl)phenyl]ethyl})amine hydrochloride

Database IDs

• MDL Number: MFCD19382180
• PubChem SID: 164332323
• PubChem CID: 54594175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.011199694
• LogD (pH = 7.4): 0.9508247
• Log P: 3.182826
• Molar Refractivity: 54.4471 cm^3
• Polarizability: 20.22351 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%