{3-[(trifluoromethyl)sulfanyl]phenyl}methanamine

• ChemBase ID: 94427
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: NCc1cc(ccc1)SC(F)(F)F
• Canonical SMILES: NCc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C8H8F3NS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4H,5,12H2
• InChIKey: YPPYNSNXKGEPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(trifluoromethyl)sulfanyl]phenyl}methanamine
• IUPAC Traditional name: {3-[(trifluoromethyl)sulfanyl]phenyl}methanamine
• Synonyms: 3-[(Trifluoromethyl)sulphanyl]benzylamine; 3-[(Trifluoromethyl)thio]benzylamine 98%

Database IDs

• CAS Number: 234450-33-0
• MDL Number: MFCD00236344
• PubChem SID: 162081081
• PubChem CID: 2777873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.09616265
• LogD (pH = 7.4): 1.1472169
• Log P: 3.0677404
• Molar Refractivity: 47.5169 cm^3
• Polarizability: 17.854258 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Stench