2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine

C10H10F3NOS — CID 157442538

IUPAC2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESFC(F)(F)OC1CCNc2ccccc2S1
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)15-9-5-6-14-7-3-1-2-4-8(7)16-9/h1-4,9,14H,5-6H2
InChIKeyBRVKPRRPTVAFKN-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.46
Rot. Bonds1

About 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine

2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 157442538) has the molecular formula C10H10F3NOS and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID157442538
Molecular FormulaC10H10F3NOS
Molecular Weight249.26 g/mol
Exact Mass249.04
IUPAC Name2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESFC(F)(F)OC1CCNc2ccccc2S1
InChIInChI=1S/C10H10F3NOS/c11-10(12,13)15-9-5-6-14-7-3-1-2-4-8(7)16-9/h1-4,9,14H,5-6H2
InChIKeyBRVKPRRPTVAFKN-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 157442538) is 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine is FC(F)(F)OC1CCNc2ccccc2S1.
What is the InChIKey of 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is BRVKPRRPTVAFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NOS/c11-10(12,13)15-9-5-6-14-7-3-1-2-4-8(7)16-9/h1-4,9,14H,5-6H2.
What are the key properties of 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine?
2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 249.26 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 157442538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).