{4-[(4-fluorophenyl)sulfanyl]phenyl}methanamine

• ChemBase ID: 246701
• Molecular Formular: C13H12FNS
• Molecular Mass: 233.3044832
• Monoisotopic Mass: 233.06744861
• SMILES: S(c1ccc(cc1)CN)c1ccc(F)cc1
• Canonical SMILES: NCc1ccc(cc1)Sc1ccc(cc1)F
• InChI: InChI=1S/C13H12FNS/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-8H,9,15H2
• InChIKey: KJTXHQSTASGELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-fluorophenyl)sulfanyl]phenyl}methanamine
• IUPAC Traditional name: {4-[(4-fluorophenyl)sulfanyl]phenyl}methanamine
• Synonyms: {4-[(4-fluorophenyl)sulfanyl]phenyl}methanamine

Database IDs

• MDL Number: MFCD12191936
• PubChem SID: 164302611
• PubChem CID: 43528882

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44673422
• LogD (pH = 7.4): 1.4178435
• Log P: 3.4304657
• Molar Refractivity: 67.4319 cm^3
• Polarizability: 25.971935 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%