3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid

C11H11BrF3NO2S — CID 150096238

IUPAC3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2sc(CC(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C11H11BrF3NO2S/c12-9-6-1-3-16(10(17)18)4-2-7(6)19-8(9)5-11(13,14)15/h1-5H2,(H,17,18)
InChIKeyDUHGSYJMBAQDOY-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.69
Rot. Bonds1

About 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid

3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid (PubChem CID 150096238) has the molecular formula C11H11BrF3NO2S and a molecular weight of 358.18 g/mol. Its IUPAC name is 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
PubChem CID150096238
Molecular FormulaC11H11BrF3NO2S
Molecular Weight358.18 g/mol
Exact Mass356.96
IUPAC Name3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2sc(CC(F)(F)F)c(Br)c2CC1
InChIInChI=1S/C11H11BrF3NO2S/c12-9-6-1-3-16(10(17)18)4-2-7(6)19-8(9)5-11(13,14)15/h1-5H2,(H,17,18)
InChIKeyDUHGSYJMBAQDOY-UHFFFAOYSA-N
XLogP3.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid with MolForge

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Related Compounds

3-Bromo-2-(2,2,2-trifluoro-ethyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66933877
Ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934510
Ethyl 3-bromo-2-(trifluoromethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474085
3-Bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 150096237
2,3-Dibromo-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 58256124
2,3-Dibromo-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
CID 70886742
2,3-Dibromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carbaldehyde
CID 89116473
2-Bromo-3-tert-butyl-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
CID 132164155
2-Bromo-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid
CID 153817963

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
The IUPAC name of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid (CID 150096238) is 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid.
What is the SMILES notation for 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
The canonical SMILES for 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid is O=C(O)N1CCc2sc(CC(F)(F)F)c(Br)c2CC1.
What is the InChIKey of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
The InChIKey is DUHGSYJMBAQDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2S/c12-9-6-1-3-16(10(17)18)4-2-7(6)19-8(9)5-11(13,14)15/h1-5H2,(H,17,18).
What are the key properties of 3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid?
3-bromo-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid has a molecular weight of 358.18 g/mol, XLogP of 3.69, 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)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylic acid is sourced from PubChem (CID 150096238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).