3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one

C22H14F3NOS — CID 2857001

IUPAC3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H14F3NOS/c23-22(24,25)16-11-12-20-18(14-16)26(17-8-4-5-9-19(17)28-20)21(27)13-10-15-6-2-1-3-7-15/h1-14H
InChIKeyJISUWXTUODWXAA-UHFFFAOYSA-N
MW397.42 g/mol
LogP6.55
Rot. Bonds2

About 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one

3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one (PubChem CID 2857001) has the molecular formula C22H14F3NOS and a molecular weight of 397.42 g/mol. Its IUPAC name is 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
PubChem CID2857001
Molecular FormulaC22H14F3NOS
Molecular Weight397.42 g/mol
Exact Mass397.07
IUPAC Name3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C22H14F3NOS/c23-22(24,25)16-11-12-20-18(14-16)26(17-8-4-5-9-19(17)28-20)21(27)13-10-15-6-2-1-3-7-15/h1-14H
InChIKeyJISUWXTUODWXAA-UHFFFAOYSA-N
XLogP6.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.42
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
(2-oxo-2-phenothiazin-10-ylethyl) 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5217629
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
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-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
N-(3-chlorophenyl)-2-(trifluoromethyl)phenothiazine-10-carboxamide
CID 27184279
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1166112

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one?
The IUPAC name of 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one (CID 2857001) is 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one.
What is the SMILES notation for 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one?
The canonical SMILES for 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one is O=C(C=Cc1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one?
The InChIKey is JISUWXTUODWXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NOS/c23-22(24,25)16-11-12-20-18(14-16)26(17-8-4-5-9-19(17)28-20)21(27)13-10-15-6-2-1-3-7-15/h1-14H.
What are the key properties of 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one?
3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one has a molecular weight of 397.42 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]prop-2-en-1-one is sourced from PubChem (CID 2857001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).