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

C17H12F3NS — CID 11313204

IUPAC4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine
SMILESCC1=Nc2ccccc2SC(C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C17H12F3NS/c1-11-15(12-7-3-2-4-8-12)16(17(18,19)20)22-14-10-6-5-9-13(14)21-11/h2-10H,1H3
InChIKeyIKGQIXBJXBLFQL-UHFFFAOYSA-N
MW319.35 g/mol
LogP5.86
Rot. Bonds1

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

4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine (PubChem CID 11313204) has the molecular formula C17H12F3NS and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine.

Molecular Properties

Compound Name4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine
PubChem CID11313204
Molecular FormulaC17H12F3NS
Molecular Weight319.35 g/mol
Exact Mass319.06
IUPAC Name4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine
SMILESCC1=Nc2ccccc2SC(C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C17H12F3NS/c1-11-15(12-7-3-2-4-8-12)16(17(18,19)20)22-14-10-6-5-9-13(14)21-11/h2-10H,1H3
InChIKeyIKGQIXBJXBLFQL-UHFFFAOYSA-N
XLogP5.86
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine?
The IUPAC name of 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine (CID 11313204) is 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine.
What is the SMILES notation for 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine?
The canonical SMILES for 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine is CC1=Nc2ccccc2SC(C(F)(F)F)=C1c1ccccc1.
What is the InChIKey of 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine?
The InChIKey is IKGQIXBJXBLFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NS/c1-11-15(12-7-3-2-4-8-12)16(17(18,19)20)22-14-10-6-5-9-13(14)21-11/h2-10H,1H3.
What are the key properties of 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine?
4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine has a molecular weight of 319.35 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-2-(trifluoromethyl)-1,5-benzothiazepine is sourced from PubChem (CID 11313204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).