1-(2-amino-2-phenylethoxy)-2-fluorobenzene hydrochloride

• ChemBase ID: 258877
• Molecular Formular: C14H15ClFNO
• Molecular Mass: 267.7264032
• Monoisotopic Mass: 267.08262001
• SMILES: O(c1c(F)cccc1)CC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)COc1ccccc1F.Cl
• InChI: InChI=1S/C14H14FNO.ClH/c15-12-8-4-5-9-14(12)17-10-13(16)11-6-2-1-3-7-11;/h1-9,13H,10,16H2;1H
• InChIKey: LZIQQJVIECPAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-2-phenylethoxy)-2-fluorobenzene hydrochloride
• IUPAC Traditional name: 1-(2-amino-2-phenylethoxy)-2-fluorobenzene hydrochloride
• Synonyms: 1-(2-amino-2-phenylethoxy)-2-fluorobenzene hydrochloride

Database IDs

• MDL Number: MFCD11808692
• PubChem SID: 164314787
• PubChem CID: 42941143

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03455693
• LogD (pH = 7.4): 1.3307533
• Log P: 2.9455328
• Molar Refractivity: 64.9702 cm^3
• Polarizability: 25.453688 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.834

Product Information

• Purity: 95%