[1-(4-chlorophenyl)-2,2,2-trifluoroethyl](methyl)amine hydrochloride

• ChemBase ID: 237797
• Molecular Formular: C9H10Cl2F3N
• Molecular Mass: 260.0836096
• Monoisotopic Mass: 259.01423935
• SMILES: C(C(c1ccc(cc1)Cl)NC)(F)(F)F.Cl
• Canonical SMILES: CNC(C(F)(F)F)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H9ClF3N.ClH/c1-14-8(9(11,12)13)6-2-4-7(10)5-3-6;/h2-5,8,14H,1H3;1H
• InChIKey: HWHFKCSWXUUKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-chlorophenyl)-2,2,2-trifluoroethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(4-chlorophenyl)-2,2,2-trifluoroethyl](methyl)amine hydrochloride
• Synonyms: [1-(4-chlorophenyl)-2,2,2-trifluoroethyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD22375266
• PubChem SID: 164293707
• PubChem CID: 71756010

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0908659
• LogD (pH = 7.4): 3.1496985
• Log P: 3.1505027
• Molar Refractivity: 49.2311 cm^3
• Polarizability: 18.584566 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%