diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride

C20H22ClF3N2OS — CID 43834220

IUPACdiethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
SMILESCC[NH+](CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.[Cl-]
InChIInChI=1S/C20H21F3N2OS.ClH/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;1H
InChIKeyPVODSJJVIDADKK-UHFFFAOYSA-N
MW430.92 g/mol
LogP1.15
Rot. Bonds5

About diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride

diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride (PubChem CID 43834220) has the molecular formula C20H22ClF3N2OS and a molecular weight of 430.92 g/mol. Its IUPAC name is diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
PubChem CID43834220
Molecular FormulaC20H22ClF3N2OS
Molecular Weight430.92 g/mol
Exact Mass430.11
IUPAC Namediethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
SMILESCC[NH+](CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.[Cl-]
InChIInChI=1S/C20H21F3N2OS.ClH/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;1H
InChIKeyPVODSJJVIDADKK-UHFFFAOYSA-N
XLogP1.15
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
[3-[2-(ethoxycarbonylamino)phenothiazin-10-yl]-3-oxopropyl]-diethylazanium chloride
CID 43834221
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 72945530
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone;dihydrochloride
CID 126477532

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
The IUPAC name of diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride (CID 43834220) is diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride.
What is the SMILES notation for diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
The canonical SMILES for diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride is CC[NH+](CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.[Cl-].
What is the InChIKey of diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
The InChIKey is PVODSJJVIDADKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS.ClH/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;1H.
What are the key properties of diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride has a molecular weight of 430.92 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride is sourced from PubChem (CID 43834220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).