1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one

C17H14F3NOS — CID 154359839

IUPAC1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H14F3NOS/c1-2-5-16(22)21-12-6-3-4-7-14(12)23-15-9-8-11(10-13(15)21)17(18,19)20/h3-4,6-10H,2,5H2,1H3
InChIKeyYYVCYOMULLLINK-UHFFFAOYSA-N
MW337.37 g/mol
LogP5.63
Rot. Bonds2

About 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one

1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one (PubChem CID 154359839) has the molecular formula C17H14F3NOS and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
PubChem CID154359839
Molecular FormulaC17H14F3NOS
Molecular Weight337.37 g/mol
Exact Mass337.07
IUPAC Name1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
SMILESCCCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H14F3NOS/c1-2-5-16(22)21-12-6-3-4-7-14(12)23-15-9-8-11(10-13(15)21)17(18,19)20/h3-4,6-10H,2,5H2,1H3
InChIKeyYYVCYOMULLLINK-UHFFFAOYSA-N
XLogP5.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
CID 2857001
2-(4-butyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 72945530
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
pentyl 3-(trifluoromethyl)phenothiazine-10-carboxylate
CID 150049651
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 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one?
The IUPAC name of 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one (CID 154359839) is 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one?
The canonical SMILES for 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one is CCCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one?
The InChIKey is YYVCYOMULLLINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NOS/c1-2-5-16(22)21-12-6-3-4-7-14(12)23-15-9-8-11(10-13(15)21)17(18,19)20/h3-4,6-10H,2,5H2,1H3.
What are the key properties of 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one?
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one has a molecular weight of 337.37 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one is sourced from PubChem (CID 154359839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).