3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine

C15H9F3N2O2S — CID 24905598

IUPAC3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)10-3-6-14-12(7-10)19-13(8-23-14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2
InChIKeyOUKULVHRQDUFNL-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.84
Rot. Bonds2

About 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine

3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine (PubChem CID 24905598) has the molecular formula C15H9F3N2O2S and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
PubChem CID24905598
Molecular FormulaC15H9F3N2O2S
Molecular Weight338.31 g/mol
Exact Mass338.03
IUPAC Name3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine
SMILESO=[N+]([O-])c1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1
InChIInChI=1S/C15H9F3N2O2S/c16-15(17,18)10-3-6-14-12(7-10)19-13(8-23-14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2
InChIKeyOUKULVHRQDUFNL-UHFFFAOYSA-N
XLogP4.84
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-5-(trifluoromethyl)pyridine
CID 169048289
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
1-nitro-4-(trifluoromethyl)benzene;sulfuryl dichloride
CID 174710355
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
4-methyl-6-(4-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]pyrimidine
CID 141290043
1-(4-nitrophenyl)-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
CID 133352206
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
4-nitro-6-(trifluoromethyl)-1H-carbazole
CID 154020776
3-methyl-5-(4-nitrophenyl)-7-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-4-ium
CID 45145314
3-(4-nitrophenyl)-2H-[1,4]oxazino[2,3-b]phenazine
CID 14040808

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
The IUPAC name of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine (CID 24905598) is 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine.
What is the SMILES notation for 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
The canonical SMILES for 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine is O=[N+]([O-])c1ccc(C2=Nc3cc(C(F)(F)F)ccc3SC2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
The InChIKey is OUKULVHRQDUFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2S/c16-15(17,18)10-3-6-14-12(7-10)19-13(8-23-14)9-1-4-11(5-2-9)20(21)22/h1-7H,8H2.
What are the key properties of 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine?
3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine has a molecular weight of 338.31 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-6-(trifluoromethyl)-2H-1,4-benzothiazine is sourced from PubChem (CID 24905598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).