8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid

C11H8F3NO2S — CID 70073688

IUPAC8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid
SMILESO=C(O)N1C=CCSc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-2-3-8-9(6-7)18-5-1-4-15(8)10(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyBRRYNUQIWPTGML-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.81
Rot. Bonds

About 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid

8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid (PubChem CID 70073688) has the molecular formula C11H8F3NO2S and a molecular weight of 275.25 g/mol. Its IUPAC name is 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid.

Molecular Properties

Compound Name8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid
PubChem CID70073688
Molecular FormulaC11H8F3NO2S
Molecular Weight275.25 g/mol
Exact Mass275.02
IUPAC Name8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid
SMILESO=C(O)N1C=CCSc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H8F3NO2S/c12-11(13,14)7-2-3-8-9(6-7)18-5-1-4-15(8)10(16)17/h1-4,6H,5H2,(H,16,17)
InChIKeyBRRYNUQIWPTGML-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid?
The IUPAC name of 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid (CID 70073688) is 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid.
What is the SMILES notation for 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid?
The canonical SMILES for 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid is O=C(O)N1C=CCSc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid?
The InChIKey is BRRYNUQIWPTGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2S/c12-11(13,14)7-2-3-8-9(6-7)18-5-1-4-15(8)10(16)17/h1-4,6H,5H2,(H,16,17).
What are the key properties of 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid?
8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid has a molecular weight of 275.25 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(trifluoromethyl)-2H-1,5-benzothiazepine-5-carboxylic acid is sourced from PubChem (CID 70073688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).