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

• ChemBase ID: 312383
• Molecular Formular: C13H12FNS
• Molecular Mass: 233.3044832
• Monoisotopic Mass: 233.06744861
• SMILES: S(c1c(N)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSc1ccccc1N
• InChI: InChI=1S/C13H12FNS/c14-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)15/h1-8H,9,15H2
• InChIKey: CBQNUUSADNBAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-fluorophenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(4-fluorophenyl)methyl]sulfanyl}aniline
• Synonyms: 2-[(4-fluorobenzyl)thio]aniline

Database IDs

• CAS Number: 710292-49-2
• MDL Number: MFCD03551671

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5330667
• LogD (pH = 7.4): 3.535898
• Log P: 3.535934
• Molar Refractivity: 68.3955 cm^3
• Polarizability: 25.596209 Å^3
• Polar Surface Area: 26.02 Å^2