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

• ChemBase ID: 130389
• Molecular Formular: C20H21F3N2OS
• Molecular Mass: 394.4537496
• Monoisotopic Mass: 394.13266896
• SMILES: FC(F)(F)c1cc2N(c3c(Sc2cc1)cccc3)C(=O)CCN(CC)CC
• Canonical SMILES: CCN(CCC(=O)N1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)CC
• InChI: InChI=1S/C20H21F3N2OS/c1-3-24(4-2)12-11-19(26)25-15-7-5-6-8-17(15)27-18-10-9-14(13-16(18)25)20(21,22)23/h5-10,13H,3-4,11-12H2,1-2H3
• InChIKey: VHEOUJNDDFHPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propan-1-one
• IUPAC Traditional name: fluacizine
• Synonyms: Fluacizine

Database IDs

• CAS Number: 30223-48-4
• PubChem SID: 162224668
• PubChem CID: 161562
• CHEMBL: 92281
• Chemspider ID: 141910
• Unique Ingredient Identifier: E2M3325B1R
• Wikipedia Title: Fluacizine

CALCULATED PROPERTIES

• Acid pKa: 18.45696
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2460135
• LogD (pH = 7.4): 2.391275
• Log P: 4.66846
• Molar Refractivity: 104.0399 cm^3
• Polarizability: 38.7976 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral, IM
• Legal Status: Rx-only