2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate

C22H17F3NO2S+ — CID 171721952

IUPAC2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
SMILESCN1c2ccccc2[S+](c2ccc(C(=O)OCC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C22H17F3NO2S/c1-26-17-6-2-4-8-19(17)29(20-9-5-3-7-18(20)26)16-12-10-15(11-13-16)21(27)28-14-22(23,24)25/h2-13H,14H2,1H3/q+1
InChIKeyJEDKMMWCQLIDAN-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.58
Rot. Bonds3

About 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate

2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate (PubChem CID 171721952) has the molecular formula C22H17F3NO2S+ and a molecular weight of 416.44 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
PubChem CID171721952
Molecular FormulaC22H17F3NO2S+
Molecular Weight416.44 g/mol
Exact Mass416.09
IUPAC Name2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate
SMILESCN1c2ccccc2[S+](c2ccc(C(=O)OCC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C22H17F3NO2S/c1-26-17-6-2-4-8-19(17)29(20-9-5-3-7-18(20)26)16-12-10-15(11-13-16)21(27)28-14-22(23,24)25/h2-13H,14H2,1H3/q+1
InChIKeyJEDKMMWCQLIDAN-UHFFFAOYSA-N
XLogP5.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate (CID 171721952) is 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate is CN1c2ccccc2[S+](c2ccc(C(=O)OCC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
The InChIKey is JEDKMMWCQLIDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3NO2S/c1-26-17-6-2-4-8-19(17)29(20-9-5-3-7-18(20)26)16-12-10-15(11-13-16)21(27)28-14-22(23,24)25/h2-13H,14H2,1H3/q+1.
What are the key properties of 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate?
2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate has a molecular weight of 416.44 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(10-methylphenothiazin-5-ium-5-yl)benzoate is sourced from PubChem (CID 171721952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).