1-[2-(trifluoromethyl)phenyl]butan-2-amine hydrochloride

• ChemBase ID: 285334
• Molecular Formular: C11H15ClF3N
• Molecular Mass: 253.6917096
• Monoisotopic Mass: 253.08451183
• SMILES: C(c1c(CC(N)CC)cccc1)(F)(F)F.Cl
• Canonical SMILES: CCC(Cc1ccccc1C(F)(F)F)N.Cl
• InChI: InChI=1S/C11H14F3N.ClH/c1-2-9(15)7-8-5-3-4-6-10(8)11(12,13)14;/h3-6,9H,2,7,15H2,1H3;1H
• InChIKey: YPQOZMMHLBABOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]butan-2-amine hydrochloride
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]butan-2-amine hydrochloride
• Synonyms: 1-[2-(trifluoromethyl)phenyl]butan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD08450597
• PubChem SID: 180670865
• PubChem CID: 56828141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.18735442
• LogD (pH = 7.4): 0.7675084
• Log P: 3.2046213
• Molar Refractivity: 54.2029 cm^3
• Polarizability: 20.15581 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.154

Product Information

• Purity: 95%