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

• ChemBase ID: 283014
• Molecular Formular: C9H10ClF4N
• Molecular Mass: 243.6290128
• Monoisotopic Mass: 243.04378989
• SMILES: C(F)(F)(F)CNCc1ccc(F)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)CNCC(F)(F)F.Cl
• InChI: InChI=1S/C9H9F4N.ClH/c10-8-3-1-7(2-4-8)5-14-6-9(11,12)13;/h1-4,14H,5-6H2;1H
• InChIKey: NPOTUBGUHSNDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441720
• PubChem SID: 180668545
• PubChem CID: 21916173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5744858
• LogD (pH = 7.4): 2.6286566
• Log P: 2.6293929
• Molar Refractivity: 44.9725 cm^3
• Polarizability: 16.467329 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%