2-fluoro-4-(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 799616
• Molecular Formular: C8H5F4NS
• Molecular Mass: 223.1906128
• Monoisotopic Mass: 223.00788305
• SMILES: c1(c(cc(cc1)C(F)(F)F)F)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C8H5F4NS/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H2,13,14)
• InChIKey: IJMKZNPNGJUNIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 2-fluoro-4-(trifluoromethyl)benzenecarbothioamide
• Synonyms: 2-fluoro-4-(trifluoromethyl)benzothioamide

Database IDs

• CAS Number: 317319-34-9

CALCULATED PROPERTIES

• Acid pKa: 10.532598
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7343097
• LogD (pH = 7.4): 2.7345915
• Log P: 2.734306
• Molar Refractivity: 49.3174 cm^3
• Polarizability: 17.462786 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%