3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

C10H11BrF3NS — CID 69285528

IUPAC3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)C(F)c1sc2c(c1Br)CCNCC2
InChIInChI=1S/C10H11BrF3NS/c11-7-5-1-3-15-4-2-6(5)16-9(7)8(12)10(13)14/h8,10,15H,1-4H2
InChIKeyOXBZEDUSQWYNPL-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.47
Rot. Bonds2

About 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine

3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 69285528) has the molecular formula C10H11BrF3NS and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID69285528
Molecular FormulaC10H11BrF3NS
Molecular Weight314.17 g/mol
Exact Mass312.97
IUPAC Name3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)C(F)c1sc2c(c1Br)CCNCC2
InChIInChI=1S/C10H11BrF3NS/c11-7-5-1-3-15-4-2-6(5)16-9(7)8(12)10(13)14/h8,10,15H,1-4H2
InChIKeyOXBZEDUSQWYNPL-UHFFFAOYSA-N
XLogP3.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 69285528) is 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is FC(F)C(F)c1sc2c(c1Br)CCNCC2.
What is the InChIKey of 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is OXBZEDUSQWYNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NS/c11-7-5-1-3-15-4-2-6(5)16-9(7)8(12)10(13)14/h8,10,15H,1-4H2.
What are the key properties of 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 314.17 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 69285528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).