dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium

C15H12F3N2S+ — CID 86667003

IUPACdimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1
InChIInChI=1S/C15H12F3N2S/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18/h3-8H,1-2H3/q+1
InChIKeyZHWOVEOPNVUWPM-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.45
Rot. Bonds

About dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium

dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium (PubChem CID 86667003) has the molecular formula C15H12F3N2S+ and a molecular weight of 309.34 g/mol. Its IUPAC name is dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium.

Molecular Properties

Compound Namedimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium
PubChem CID86667003
Molecular FormulaC15H12F3N2S+
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Namedimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium
SMILESC[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1
InChIInChI=1S/C15H12F3N2S/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18/h3-8H,1-2H3/q+1
InChIKeyZHWOVEOPNVUWPM-UHFFFAOYSA-N
XLogP3.45
TPSA15.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4'-trifluoromethylphenylimino)-3H-phenothiazine
CID 10150159
3-methylsulfanyl-7-(trifluoromethyl)-2H-1,4-benzothiazine
CID 20072348
7-trifluoromethyl-dicyanomethylene-3H-phenothiazine
CID 20159245
7-(Dimethylamino)-1-trifluoromethylphenothiazin-5-ium triiodide
CID 86667002
5-(diiodo-lambda3-iodanyl)-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
CID 141315255
ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine;2-methylpropane
CID 142320326
ethane;N-[2-ethylsulfanyl-6-(trifluoromethyl)phenyl]methanimine
CID 142320485
Dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;triiodide
CID 158877850
Dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium;iodide;dihydroiodide
CID 173075026
N-[2-(trifluoromethyl)phenyl]phenothiazin-3-imine
CID 174606050
[4-[[7-(Trifluoromethyl)phenothiazin-3-ylidene]amino]phenyl]methanamine
CID 10150554
5-iodo-N,N-dimethyl-9-(trifluoromethyl)phenothiazin-3-amine
CID 140584188

Frequently Asked Questions

What is the IUPAC name of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium?
The IUPAC name of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium (CID 86667003) is dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium.
What is the SMILES notation for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium?
The canonical SMILES for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium is C[N+](C)=c1ccc2nc3c(C(F)(F)F)cccc3sc-2c1.
What is the InChIKey of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium?
The InChIKey is ZHWOVEOPNVUWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N2S/c1-20(2)9-6-7-11-13(8-9)21-12-5-3-4-10(14(12)19-11)15(16,17)18/h3-8H,1-2H3/q+1.
What are the key properties of dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium?
dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium has a molecular weight of 309.34 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[9-(trifluoromethyl)phenothiazin-3-ylidene]azanium is sourced from PubChem (CID 86667003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).