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

C9H9BrF3NS — CID 11507683

IUPAC3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)c1sc2c(c1Br)CCNCC2
InChIInChI=1S/C9H9BrF3NS/c10-7-5-1-3-14-4-2-6(5)15-8(7)9(11,12)13/h14H,1-4H2
InChIKeyULYMPOIJIXBOFM-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.22
Rot. Bonds

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

3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 11507683) has the molecular formula C9H9BrF3NS and a molecular weight of 300.14 g/mol. Its IUPAC name is 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID11507683
Molecular FormulaC9H9BrF3NS
Molecular Weight300.14 g/mol
Exact Mass298.96
IUPAC Name3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESFC(F)(F)c1sc2c(c1Br)CCNCC2
InChIInChI=1S/C9H9BrF3NS/c10-7-5-1-3-14-4-2-6(5)15-8(7)9(11,12)13/h14H,1-4H2
InChIKeyULYMPOIJIXBOFM-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 11507683) is 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is FC(F)(F)c1sc2c(c1Br)CCNCC2.
What is the InChIKey of 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is ULYMPOIJIXBOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NS/c10-7-5-1-3-14-4-2-6(5)15-8(7)9(11,12)13/h14H,1-4H2.
What are the key properties of 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 300.14 g/mol, XLogP of 3.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 11507683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).