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

• ChemBase ID: 11241
• Molecular Formular: C15H9ClF3NOS
• Molecular Mass: 343.7512696
• Monoisotopic Mass: 343.00454725
• SMILES: N1(c2c(Sc3c1cccc3)ccc(C(F)(F)F)c2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2cc(ccc2Sc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C15H9ClF3NOS/c16-8-14(21)20-10-3-1-2-4-12(10)22-13-6-5-9(7-11(13)20)15(17,18)19/h1-7H,8H2
• InChIKey: NAQGVVKCOQMRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
• Synonyms: 2-Chloro-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethan-1-one; 10-(Chloroacetyl)-2-(trifluoromethyl)-10H-phenothiazine; 2-Chloro-1-(2-trifluoromethyl-phenothiazin-10-yl)-ethanone; 2-chloro-1-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)ethanone

Database IDs

• CAS Number: 38221-55-5
• MDL Number: MFCD00388283
• PubChem SID: 160974548
• PubChem CID: 251356

CALCULATED PROPERTIES

• Acid pKa: 15.432241
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3636765
• LogD (pH = 7.4): 4.3636765
• Log P: 4.3636765
• Molar Refractivity: 81.1675 cm^3
• Polarizability: 30.056625 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false