{[5-(3-fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

• ChemBase ID: 263986
• Molecular Formular: C14H17ClFNS
• Molecular Mass: 285.8078832
• Monoisotopic Mass: 285.07542645
• SMILES: c1(sc(cc1)CNC(C)C)c1cc(F)ccc1.Cl
• Canonical SMILES: CC(NCc1ccc(s1)c1cccc(c1)F)C.Cl
• InChI: InChI=1S/C14H16FNS.ClH/c1-10(2)16-9-13-6-7-14(17-13)11-4-3-5-12(15)8-11;/h3-8,10,16H,9H2,1-2H3;1H
• InChIKey: WIGLKJWOLHLHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(3-fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride
• IUPAC Traditional name: {[5-(3-fluorophenyl)thiophen-2-yl]methyl}(isopropyl)amine hydrochloride
• Synonyms: {[5-(3-fluorophenyl)thiophen-2-yl]methyl}(propan-2-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD13196220
• PubChem SID: 164319896
• PubChem CID: 45792465

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.82988834
• LogD (pH = 7.4): 1.9159613
• Log P: 4.0044923
• Molar Refractivity: 70.5 cm^3
• Polarizability: 28.482035 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 4.243

Product Information

• Purity: 95%