2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride

• ChemBase ID: 290522
• Molecular Formular: C11H15ClF3N
• Molecular Mass: 253.6917096
• Monoisotopic Mass: 253.08451183
• SMILES: CC(c1cccc(C(F)(F)F)c1)(C)CN.Cl
• Canonical SMILES: NCC(c1cccc(c1)C(F)(F)F)(C)C.Cl
• InChI: InChI=1S/C11H14F3N.ClH/c1-10(2,7-15)8-4-3-5-9(6-8)11(12,13)14;/h3-6H,7,15H2,1-2H3;1H
• InChIKey: UDZJWGCDZPFEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride
• IUPAC Traditional name: 2-methyl-2-[3-(trifluoromethyl)phenyl]propan-1-amine hydrochloride
• Synonyms: 2-Methyl-2-(3-(trifluoromethyl)phenyl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 959139-62-9
• PubChem SID: 180676053
• PubChem CID: 57455740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.022835251
• LogD (pH = 7.4): 0.9794907
• Log P: 3.0084977
• Molar Refractivity: 54.1298 cm^3
• Polarizability: 20.153662 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%