[1-(3-fluoro-4-{[4-(propan-2-yl)phenyl]sulfanyl}phenyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 275098
• Molecular Formular: C18H23ClFNS
• Molecular Mass: 339.8983232
• Monoisotopic Mass: 339.12237664
• SMILES: c1(c(cc(cc1)C(NC)C)F)Sc1ccc(cc1)C(C)C.Cl
• Canonical SMILES: CNC(c1ccc(c(c1)F)Sc1ccc(cc1)C(C)C)C.Cl
• InChI: InChI=1S/C18H22FNS.ClH/c1-12(2)14-5-8-16(9-6-14)21-18-10-7-15(11-17(18)19)13(3)20-4;/h5-13,20H,1-4H3;1H
• InChIKey: HNHUAGSQSOHMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-fluoro-4-{[4-(propan-2-yl)phenyl]sulfanyl}phenyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: (1-{3-fluoro-4-[(4-isopropylphenyl)sulfanyl]phenyl}ethyl)(methyl)amine hydrochloride
• Synonyms: [1-(3-fluoro-4-{[4-(propan-2-yl)phenyl]sulfanyl}phenyl)ethyl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD18839089
• PubChem SID: 164331008
• PubChem CID: 53528280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3690338
• LogD (pH = 7.4): 3.5454955
• Log P: 5.52463
• Molar Refractivity: 90.8161 cm^3
• Polarizability: 35.121 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 5.783

Product Information

• Purity: 95%