[(3,4-difluorophenyl)methyl](ethyl)amine hydrochloride

• ChemBase ID: 260776
• Molecular Formular: C9H12ClF2N
• Molecular Mass: 207.6480864
• Monoisotopic Mass: 207.06263351
• SMILES: c1(c(ccc(c1)CNCC)F)F.Cl
• Canonical SMILES: CCNCc1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C9H11F2N.ClH/c1-2-12-6-7-3-4-8(10)9(11)5-7;/h3-5,12H,2,6H2,1H3;1H
• InChIKey: DUGSVGFBYSVWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-difluorophenyl)methyl](ethyl)amine hydrochloride
• IUPAC Traditional name: [(3,4-difluorophenyl)methyl](ethyl)amine hydrochloride
• Synonyms: [(3,4-difluorophenyl)methyl](ethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12197238
• PubChem SID: 164316686
• PubChem CID: 45791629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9624917
• LogD (pH = 7.4): 0.2863893
• Log P: 2.1738064
• Molar Refractivity: 44.4874 cm^3
• Polarizability: 16.719006 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 2.255

Product Information

• Purity: 95%