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

C21H15F3NO2S+ — CID 171721632

IUPAC2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
SMILESO=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C21H15F3NO2S/c22-21(23,24)13-27-20(26)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)25-17-6-2-4-8-19(17)28/h1-12,25H,13H2/q+1
InChIKeyMJMCKIBDOYHOJB-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.56
Rot. Bonds3

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

2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate (PubChem CID 171721632) has the molecular formula C21H15F3NO2S+ and a molecular weight of 402.42 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
PubChem CID171721632
Molecular FormulaC21H15F3NO2S+
Molecular Weight402.42 g/mol
Exact Mass402.08
IUPAC Name2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate
SMILESO=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1
InChIInChI=1S/C21H15F3NO2S/c22-21(23,24)13-27-20(26)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)25-17-6-2-4-8-19(17)28/h1-12,25H,13H2/q+1
InChIKeyMJMCKIBDOYHOJB-UHFFFAOYSA-N
XLogP5.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.56
H-Bond Donors ≤ 51
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-(10H-phenothiazin-5-ium-5-yl)benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate (CID 171721632) is 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate is O=C(OCC(F)(F)F)c1ccc([S+]2c3ccccc3Nc3ccccc32)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate?
The InChIKey is MJMCKIBDOYHOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3NO2S/c22-21(23,24)13-27-20(26)14-9-11-15(12-10-14)28-18-7-3-1-5-16(18)25-17-6-2-4-8-19(17)28/h1-12,25H,13H2/q+1.
What are the key properties of 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate?
2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate has a molecular weight of 402.42 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(10H-phenothiazin-5-ium-5-yl)benzoate is sourced from PubChem (CID 171721632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).