3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine

C11H12F3NS — CID 22620703

IUPAC3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine
SMILESCC1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H12F3NS/c1-7-5-15-10-3-2-9(11(12,13)14)4-8(10)6-16-7/h2-4,7,15H,5-6H2,1H3
InChIKeyJJWFDVFAVBXTSU-UHFFFAOYSA-N
MW247.28 g/mol
LogP3.75
Rot. Bonds

About 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine

3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine (PubChem CID 22620703) has the molecular formula C11H12F3NS and a molecular weight of 247.28 g/mol. Its IUPAC name is 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine.

Molecular Properties

Compound Name3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine
PubChem CID22620703
Molecular FormulaC11H12F3NS
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine
SMILESCC1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H12F3NS/c1-7-5-15-10-3-2-9(11(12,13)14)4-8(10)6-16-7/h2-4,7,15H,5-6H2,1H3
InChIKeyJJWFDVFAVBXTSU-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine 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 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine?
The IUPAC name of 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine (CID 22620703) is 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine.
What is the SMILES notation for 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine?
The canonical SMILES for 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine is CC1CNc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine?
The InChIKey is JJWFDVFAVBXTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c1-7-5-15-10-3-2-9(11(12,13)14)4-8(10)6-16-7/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine?
3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine has a molecular weight of 247.28 g/mol, XLogP of 3.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine is sourced from PubChem (CID 22620703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).