2-(2,4-difluorophenyl)-2-(morpholin-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 31968
• Molecular Formular: C12H17ClF2N2O
• Molecular Mass: 278.7259864
• Monoisotopic Mass: 278.09974729
• SMILES: c1(c(cc(cc1)F)F)C(N1CCOCC1)CN.Cl
• Canonical SMILES: NCC(c1ccc(cc1F)F)N1CCOCC1.Cl
• InChI: InChI=1S/C12H16F2N2O.ClH/c13-9-1-2-10(11(14)7-9)12(8-15)16-3-5-17-6-4-16;/h1-2,7,12H,3-6,8,15H2;1H
• InChIKey: UWNBVJPWZVWYLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-2-(morpholin-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-2-(morpholin-4-yl)ethanamine hydrochloride
• Synonyms: 2-(2,4-Difluoro-phenyl)-2-morpholin-4-yl-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD11506641
• PubChem SID: 160995275
• PubChem CID: 46736564

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6123611
• LogD (pH = 7.4): -0.1865363
• Log P: 1.2443292
• Molar Refractivity: 61.728 cm^3
• Polarizability: 23.758522 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false