[(4-fluorophenyl)methyl](1-methoxypropan-2-yl)amine hydrochloride

• ChemBase ID: 13535
• Molecular Formular: C11H17ClFNO
• Molecular Mass: 233.7101832
• Monoisotopic Mass: 233.09827007
• SMILES: c1c(ccc(c1)F)CNC(COC)C.Cl
• Canonical SMILES: COCC(NCc1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C11H16FNO.ClH/c1-9(8-14-2)13-7-10-3-5-11(12)6-4-10;/h3-6,9,13H,7-8H2,1-2H3;1H
• InChIKey: JSYIAEXWPJHPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](1-methoxypropan-2-yl)amine hydrochloride
• IUPAC Traditional name: [(4-fluorophenyl)methyl](1-methoxypropan-2-yl)amine hydrochloride
• Synonyms: (4-Fluoro-benzyl)-(2-methoxy-1-methyl-ethyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD06739458
• PubChem SID: 160976842
• PubChem CID: 44890739

CALCULATED PROPERTIES

• Polarizability: 21.401129 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0043128
• LogD (pH = 7.4): 0.45098636
• Log P: 2.0438962
• Molar Refractivity: 54.9847 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false