3-chloro-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one

• ChemBase ID: 11239
• Molecular Formular: C16H11ClF3NOS
• Molecular Mass: 357.7778496
• Monoisotopic Mass: 357.02019732
• SMILES: N1(c2c(Sc3c1cccc3)ccc(C(F)(F)F)c2)C(=O)CCCl
• Canonical SMILES: ClCCC(=O)N1c2cc(ccc2Sc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C16H11ClF3NOS/c17-8-7-15(22)21-11-3-1-2-4-13(11)23-14-6-5-10(9-12(14)21)16(18,19)20/h1-6,9H,7-8H2
• InChIKey: FXICIRYKSSFPAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one
• IUPAC Traditional name: 3-chloro-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one
• Synonyms: 3-Chloro-1-(2-trifluoromethyl-phenothiazin-10-yl)-propan-1-one; 3-chloro-1-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propan-1-one

Database IDs

• CAS Number: 27312-94-3
• MDL Number: MFCD00771900
• PubChem SID: 160974546
• PubChem CID: 1830892

CALCULATED PROPERTIES

• Acid pKa: 17.628973
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6006894
• LogD (pH = 7.4): 4.6006894
• Log P: 4.6006894
• Molar Refractivity: 85.8669 cm^3
• Polarizability: 31.869215 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false