4-(methylsulfanyl)-2-(trifluoromethyl)aniline

• ChemBase ID: 94588
• Molecular Formular: C8H8F3NS
• Molecular Mass: 207.2160296
• Monoisotopic Mass: 207.03295492
• SMILES: FC(c1c(ccc(c1)SC)N)(F)F
• Canonical SMILES: CSc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H8F3NS/c1-13-5-2-3-7(12)6(4-5)8(9,10)11/h2-4H,12H2,1H3
• InChIKey: ZMHBBQHIIBIBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(trifluoromethyl)aniline
• Synonyms: 4-(Methylthio)-2-(trifluoromethyl)aniline; 2-Amino-5-(methylthio)benzotrifluoride 97%

Database IDs

• CAS Number: 59920-85-3
• MDL Number: MFCD04972661
• PubChem SID: 162081242
• PubChem CID: 13070055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.650017
• LogD (pH = 7.4): 2.6503808
• Log P: 2.6503854
• Molar Refractivity: 49.491 cm^3
• Polarizability: 17.479753 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant