[(2-ethoxy-1,3-thiazol-5-yl)methyl][2-(4-fluorophenyl)ethyl]amine hydrochloride

• ChemBase ID: 55665
• Molecular Formular: C14H18ClFN2OS
• Molecular Mass: 316.8219232
• Monoisotopic Mass: 316.08124011
• SMILES: c1(ncc(s1)CNCCc1ccc(F)cc1)OCC.Cl
• Canonical SMILES: CCOc1ncc(s1)CNCCc1ccc(cc1)F.Cl
• InChI: InChI=1S/C14H17FN2OS.ClH/c1-2-18-14-17-10-13(19-14)9-16-8-7-11-3-5-12(15)6-4-11;/h3-6,10,16H,2,7-9H2,1H3;1H
• InChIKey: AJBYHUBNGXZQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethoxy-1,3-thiazol-5-yl)methyl][2-(4-fluorophenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: [(2-ethoxy-1,3-thiazol-5-yl)methyl][2-(4-fluorophenyl)ethyl]amine hydrochloride
• Synonyms: N-[(2-Ethoxy-1,3-thiazol-5-yl)methyl]-2-(4-fluorophenyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD18071397
• PubChem SID: 162060428
• PubChem CID: 56773688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5201154
• LogD (pH = 7.4): 2.1749725
• Log P: 3.3620498
• Molar Refractivity: 74.5676 cm^3
• Polarizability: 28.720093 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false