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

C10H11BrF3NS — CID 16654939

IUPAC3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)Cc1sc2c(c1Br)CCNCC2
InChIInChI=1S/C10H11BrF3NS/c11-9-6-1-3-15-4-2-7(6)16-8(9)5-10(12,13)14/h15H,1-5H2
InChIKeyQCSIVBZFWNILEH-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.30
Rot. Bonds1

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

3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 16654939) has the molecular formula C10H11BrF3NS and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID16654939
Molecular FormulaC10H11BrF3NS
Molecular Weight314.17 g/mol
Exact Mass312.97
IUPAC Name3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)Cc1sc2c(c1Br)CCNCC2
InChIInChI=1S/C10H11BrF3NS/c11-9-6-1-3-15-4-2-7(6)16-8(9)5-10(12,13)14/h15H,1-5H2
InChIKeyQCSIVBZFWNILEH-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 16654939) is 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is FC(F)(F)Cc1sc2c(c1Br)CCNCC2.
What is the InChIKey of 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is QCSIVBZFWNILEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NS/c11-9-6-1-3-15-4-2-7(6)16-8(9)5-10(12,13)14/h15H,1-5H2.
What are the key properties of 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 314.17 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 16654939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).