1-[1-amino-2-(3-fluorophenoxy)ethyl]-3-(trifluoromethyl)benzene hydrochloride

• ChemBase ID: 246450
• Molecular Formular: C15H14ClF4NO
• Molecular Mass: 335.7243728
• Monoisotopic Mass: 335.07000463
• SMILES: C(c1cc(C(COc2cc(F)ccc2)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: Fc1cccc(c1)OCC(c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C15H13F4NO.ClH/c16-12-5-2-6-13(8-12)21-9-14(20)10-3-1-4-11(7-10)15(17,18)19;/h1-8,14H,9,20H2;1H
• InChIKey: CGQCHRRLNYOBRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-amino-2-(3-fluorophenoxy)ethyl]-3-(trifluoromethyl)benzene hydrochloride
• IUPAC Traditional name: 1-[1-amino-2-(3-fluorophenoxy)ethyl]-3-(trifluoromethyl)benzene hydrochloride
• Synonyms: 1-[1-amino-2-(3-fluorophenoxy)ethyl]-3-(trifluoromethyl)benzene hydrochloride

Database IDs

• PubChem SID: 164302360
• PubChem CID: 71757998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94184977
• LogD (pH = 7.4): 2.3114154
• Log P: 3.8233814
• Molar Refractivity: 70.9439 cm^3
• Polarizability: 26.57129 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.917

Product Information

• Purity: 95%