6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine

• ChemBase ID: 279564
• Molecular Formular: C9H8F3NS
• Molecular Mass: 219.2267296
• Monoisotopic Mass: 219.03295492
• SMILES: C(c1cc2c(SCCN2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)NCCS2)(F)F
• InChI: InChI=1S/C9H8F3NS/c10-9(11,12)6-1-2-8-7(5-6)13-3-4-14-8/h1-2,5,13H,3-4H2
• InChIKey: MEJJCPDHJCPHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
• IUPAC Traditional name: 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine
• Synonyms: 6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazine

Database IDs

• MDL Number: MFCD08271864
• PubChem SID: 164335474
• PubChem CID: 7064118

CALCULATED PROPERTIES

• Acid pKa: 19.811132
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5168326
• LogD (pH = 7.4): 2.520828
• Log P: 2.5208793
• Molar Refractivity: 53.2186 cm^3
• Polarizability: 18.595152 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.558

Product Information

• Purity: 95%