7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

C11H11FN2S — CID 84624102

IUPAC7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCC1C(C#N)Sc2cc(F)ccc2N1C
InChIInChI=1S/C11H11FN2S/c1-7-11(6-13)15-10-5-8(12)3-4-9(10)14(7)2/h3-5,7,11H,1-2H3
InChIKeyJVDMXAZBOOLOFK-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.65
Rot. Bonds

About 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (PubChem CID 84624102) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
PubChem CID84624102
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCC1C(C#N)Sc2cc(F)ccc2N1C
InChIInChI=1S/C11H11FN2S/c1-7-11(6-13)15-10-5-8(12)3-4-9(10)14(7)2/h3-5,7,11H,1-2H3
InChIKeyJVDMXAZBOOLOFK-UHFFFAOYSA-N
XLogP2.65
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (CID 84624102) is 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is CC1C(C#N)Sc2cc(F)ccc2N1C.
What is the InChIKey of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The InChIKey is JVDMXAZBOOLOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2S/c1-7-11(6-13)15-10-5-8(12)3-4-9(10)14(7)2/h3-5,7,11H,1-2H3.
What are the key properties of 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile has a molecular weight of 222.29 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84624102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).