2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate

C16H8F4NO3S- — CID 164746772

IUPAC2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H9F4NO3S/c17-15(18,16(19,20)14(23)24)13(22)21-9-5-1-3-7-11(9)25-12-8-4-2-6-10(12)21/h1-8H,(H,23,24)/p-1
InChIKeyGOIGMMLVGFFCOK-UHFFFAOYSA-M
MW370.30 g/mol
LogP2.84
Rot. Bonds3

About 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate

2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate (PubChem CID 164746772) has the molecular formula C16H8F4NO3S- and a molecular weight of 370.30 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate
PubChem CID164746772
Molecular FormulaC16H8F4NO3S-
Molecular Weight370.30 g/mol
Exact Mass370.02
IUPAC Name2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate
SMILESO=C([O-])C(F)(F)C(F)(F)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C16H9F4NO3S/c17-15(18,16(19,20)14(23)24)13(22)21-9-5-1-3-7-11(9)25-12-8-4-2-6-10(12)21/h1-8H,(H,23,24)/p-1
InChIKeyGOIGMMLVGFFCOK-UHFFFAOYSA-M
XLogP2.84
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-phenothiazin-10-ylpropan-1-one;methane
CID 158923820
2,2,2-trifluoro-1-[1-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 87738459
2-phenothiazin-10-ylacetate
CID 6988018
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991
1-phenothiazin-10-ylprop-2-en-1-one
CID 13012850
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
(3,4-dichlorophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
CID 599640
1-(2-oxo-2-phenothiazin-10-ylethyl)-5-(trifluoromethyl)pyridin-2-one
CID 38846288
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
methylamino phenothiazine-10-carboxylate;hydrochloride
CID 16680311
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate?
The IUPAC name of 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate (CID 164746772) is 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate is O=C([O-])C(F)(F)C(F)(F)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate?
The InChIKey is GOIGMMLVGFFCOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H9F4NO3S/c17-15(18,16(19,20)14(23)24)13(22)21-9-5-1-3-7-11(9)25-12-8-4-2-6-10(12)21/h1-8H,(H,23,24)/p-1.
What are the key properties of 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate?
2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate has a molecular weight of 370.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-4-oxo-4-phenothiazin-10-ylbutanoate is sourced from PubChem (CID 164746772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).