3,5,7-tribromo-1-(trifluoromethyl)phenothiazine

C13H5Br3F3NS — CID 140584180

IUPAC3,5,7-tribromo-1-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1cc(Br)cc2c1=Nc1ccc(Br)cc1S=2Br
InChIInChI=1S/C13H5Br3F3NS/c14-6-1-2-9-10(4-6)21(16)11-5-7(15)3-8(12(11)20-9)13(17,18)19/h1-5H
InChIKeyRFZOPFGSWSMYPZ-UHFFFAOYSA-N
MW503.96 g/mol
LogP6.38
Rot. Bonds

About 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine

3,5,7-tribromo-1-(trifluoromethyl)phenothiazine (PubChem CID 140584180) has the molecular formula C13H5Br3F3NS and a molecular weight of 503.96 g/mol. Its IUPAC name is 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine.

Molecular Properties

Compound Name3,5,7-tribromo-1-(trifluoromethyl)phenothiazine
PubChem CID140584180
Molecular FormulaC13H5Br3F3NS
Molecular Weight503.96 g/mol
Exact Mass500.76
IUPAC Name3,5,7-tribromo-1-(trifluoromethyl)phenothiazine
SMILESFC(F)(F)c1cc(Br)cc2c1=Nc1ccc(Br)cc1S=2Br
InChIInChI=1S/C13H5Br3F3NS/c14-6-1-2-9-10(4-6)21(16)11-5-7(15)3-8(12(11)20-9)13(17,18)19/h1-5H
InChIKeyRFZOPFGSWSMYPZ-UHFFFAOYSA-N
XLogP6.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine?
The IUPAC name of 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine (CID 140584180) is 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine.
What is the SMILES notation for 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine?
The canonical SMILES for 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine is FC(F)(F)c1cc(Br)cc2c1=Nc1ccc(Br)cc1S=2Br.
What is the InChIKey of 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine?
The InChIKey is RFZOPFGSWSMYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br3F3NS/c14-6-1-2-9-10(4-6)21(16)11-5-7(15)3-8(12(11)20-9)13(17,18)19/h1-5H.
What are the key properties of 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine?
3,5,7-tribromo-1-(trifluoromethyl)phenothiazine has a molecular weight of 503.96 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-tribromo-1-(trifluoromethyl)phenothiazine is sourced from PubChem (CID 140584180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).