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

C11H10F3NO2S — CID 22620729

IUPAC7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)C1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)
InChIKeyXOSLHFOZRLMOPA-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.82
Rot. Bonds1

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

7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid (PubChem CID 22620729) has the molecular formula C11H10F3NO2S and a molecular weight of 277.27 g/mol. Its IUPAC name is 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
PubChem CID22620729
Molecular FormulaC11H10F3NO2S
Molecular Weight277.27 g/mol
Exact Mass277.04
IUPAC Name7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid
SMILESO=C(O)C1CNc2ccc(C(F)(F)F)cc2CS1
InChIInChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17)
InChIKeyXOSLHFOZRLMOPA-UHFFFAOYSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The IUPAC name of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid (CID 22620729) is 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid.
What is the SMILES notation for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The canonical SMILES for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid is O=C(O)C1CNc2ccc(C(F)(F)F)cc2CS1.
What is the InChIKey of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
The InChIKey is XOSLHFOZRLMOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2S/c12-11(13,14)7-1-2-8-6(3-7)5-18-9(4-15-8)10(16)17/h1-3,9,15H,4-5H2,(H,16,17).
What are the key properties of 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid?
7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid has a molecular weight of 277.27 g/mol, XLogP of 2.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)-1,2,3,5-tetrahydro-4,1-benzothiazepine-3-carboxylic acid is sourced from PubChem (CID 22620729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).