(pentan-3-yl)(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 258043
• Molecular Formular: C7H15ClF3N
• Molecular Mass: 205.6489096
• Monoisotopic Mass: 205.08451183
• SMILES: C(CNC(CC)CC)(F)(F)F.Cl
• Canonical SMILES: CCC(NCC(F)(F)F)CC.Cl
• InChI: InChI=1S/C7H14F3N.ClH/c1-3-6(4-2)11-5-7(8,9)10;/h6,11H,3-5H2,1-2H3;1H
• InChIKey: ASMYOINVAOJYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentan-3-yl)(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: pentan-3-yl(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: N-(1-ethylpropyl)-N-(2,2,2-trifluoroethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD11505603
• PubChem SID: 164313953
• PubChem CID: 42947903

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1217868
• LogD (pH = 7.4): 2.5704947
• Log P: 2.5806456
• Molar Refractivity: 38.3589 cm^3
• Polarizability: 14.464586 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.666

Product Information

• Purity: 95%