2-(4-fluorophenyl)-2-methoxyethan-1-amine hydrochloride

• ChemBase ID: 285183
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(ccc(cc1)F)C(OC)CN.Cl
• Canonical SMILES: NCC(c1ccc(cc1)F)OC.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-12-9(6-11)7-2-4-8(10)5-3-7;/h2-5,9H,6,11H2,1H3;1H
• InChIKey: ILDLCYYZBFVZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-methoxyethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-methoxyethanamine hydrochloride
• Synonyms: 2-(4-fluorophenyl)-2-methoxyethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD01708097
• PubChem SID: 180670714
• PubChem CID: 3046413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6577742
• LogD (pH = 7.4): -0.3653006
• Log P: 1.2545078
• Molar Refractivity: 45.4615 cm^3
• Polarizability: 17.722961 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.269

Product Information

• Purity: 95%