N-{2-[(4-fluorophenyl)sulfanyl]ethyl}aniline

• ChemBase ID: 283018
• Molecular Formular: C14H14FNS
• Molecular Mass: 247.3310632
• Monoisotopic Mass: 247.08309867
• SMILES: c1(SCCNc2ccccc2)ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)SCCNc1ccccc1
• InChI: InChI=1S/C14H14FNS/c15-12-6-8-14(9-7-12)17-11-10-16-13-4-2-1-3-5-13/h1-9,16H,10-11H2
• InChIKey: FBPGBNZQLHKKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-fluorophenyl)sulfanyl]ethyl}aniline
• IUPAC Traditional name: N-{2-[(4-fluorophenyl)sulfanyl]ethyl}aniline
• Synonyms: N-{2-[(4-fluorophenyl)sulfanyl]ethyl}aniline

Database IDs

• MDL Number: MFCD17293712
• PubChem SID: 180668549
• PubChem CID: 54595582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7005377
• LogD (pH = 7.4): 3.7581913
• Log P: 3.7589784
• Molar Refractivity: 73.5193 cm^3
• Polarizability: 27.4403 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.247

Product Information

• Purity: 95%