5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

C12H13BrF3NO2S — CID 102559424

IUPAC5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESO=C(c1csc(Br)c1)N(CC(F)(F)F)C1CCCOC1
InChIInChI=1S/C12H13BrF3NO2S/c13-10-4-8(6-20-10)11(18)17(7-12(14,15)16)9-2-1-3-19-5-9/h4,6,9H,1-3,5,7H2
InChIKeyDDLKABSWPWSWKT-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.69
Rot. Bonds3

About 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide

5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (PubChem CID 102559424) has the molecular formula C12H13BrF3NO2S and a molecular weight of 372.21 g/mol. Its IUPAC name is 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
PubChem CID102559424
Molecular FormulaC12H13BrF3NO2S
Molecular Weight372.21 g/mol
Exact Mass370.98
IUPAC Name5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESO=C(c1csc(Br)c1)N(CC(F)(F)F)C1CCCOC1
InChIInChI=1S/C12H13BrF3NO2S/c13-10-4-8(6-20-10)11(18)17(7-12(14,15)16)9-2-1-3-19-5-9/h4,6,9H,1-3,5,7H2
InChIKeyDDLKABSWPWSWKT-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (CID 102559424) is 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is O=C(c1csc(Br)c1)N(CC(F)(F)F)C1CCCOC1.
What is the InChIKey of 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The InChIKey is DDLKABSWPWSWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2S/c13-10-4-8(6-20-10)11(18)17(7-12(14,15)16)9-2-1-3-19-5-9/h4,6,9H,1-3,5,7H2.
What are the key properties of 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide has a molecular weight of 372.21 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(oxan-3-yl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is sourced from PubChem (CID 102559424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).