4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile

C11H9F3N2S — CID 84636963

IUPAC4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
SMILESCN1c2ccc(C(F)(F)F)cc2SCC1C#N
InChIInChI=1S/C11H9F3N2S/c1-16-8(5-15)6-17-10-4-7(11(12,13)14)2-3-9(10)16/h2-4,8H,6H2,1H3
InChIKeyVGYIETZIVYRDQW-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.14
Rot. Bonds

About 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile

4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile (PubChem CID 84636963) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
PubChem CID84636963
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile
SMILESCN1c2ccc(C(F)(F)F)cc2SCC1C#N
InChIInChI=1S/C11H9F3N2S/c1-16-8(5-15)6-17-10-4-7(11(12,13)14)2-3-9(10)16/h2-4,8H,6H2,1H3
InChIKeyVGYIETZIVYRDQW-UHFFFAOYSA-N
XLogP3.14
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
The IUPAC name of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile (CID 84636963) is 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile.
What is the SMILES notation for 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
The canonical SMILES for 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile is CN1c2ccc(C(F)(F)F)cc2SCC1C#N.
What is the InChIKey of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
The InChIKey is VGYIETZIVYRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c1-16-8(5-15)6-17-10-4-7(11(12,13)14)2-3-9(10)16/h2-4,8H,6H2,1H3.
What are the key properties of 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile?
4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile has a molecular weight of 258.27 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazine-3-carbonitrile is sourced from PubChem (CID 84636963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).