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

C11H13BrF3NS — CID 24783107

IUPAC3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESCC1CNCCc2sc(CC(F)(F)F)c(Br)c21
InChIInChI=1S/C11H13BrF3NS/c1-6-5-16-3-2-7-9(6)10(12)8(17-7)4-11(13,14)15/h6,16H,2-5H2,1H3
InChIKeyANHJXWNMFZYDBY-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.86
Rot. Bonds1

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

3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (PubChem CID 24783107) has the molecular formula C11H13BrF3NS and a molecular weight of 328.20 g/mol. Its IUPAC name is 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
PubChem CID24783107
Molecular FormulaC11H13BrF3NS
Molecular Weight328.20 g/mol
Exact Mass326.99
IUPAC Name3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine
SMILESCC1CNCCc2sc(CC(F)(F)F)c(Br)c21
InChIInChI=1S/C11H13BrF3NS/c1-6-5-16-3-2-7-9(6)10(12)8(17-7)4-11(13,14)15/h6,16H,2-5H2,1H3
InChIKeyANHJXWNMFZYDBY-UHFFFAOYSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The IUPAC name of 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine (CID 24783107) is 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine.
What is the SMILES notation for 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The canonical SMILES for 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is CC1CNCCc2sc(CC(F)(F)F)c(Br)c21.
What is the InChIKey of 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
The InChIKey is ANHJXWNMFZYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NS/c1-6-5-16-3-2-7-9(6)10(12)8(17-7)4-11(13,14)15/h6,16H,2-5H2,1H3.
What are the key properties of 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine?
3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine has a molecular weight of 328.20 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-4H-thieno[2,3-d]azepine is sourced from PubChem (CID 24783107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).