4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C11H11Br2F3N2O2S — CID 112729031

IUPAC4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H11Br2F3N2O2S/c1-17(2)8(19)4-18(5-11(14,15)16)10(20)7-3-6(12)9(13)21-7/h3H,4-5H2,1-2H3
InChIKeyVMYBUZYNXAVXPA-UHFFFAOYSA-N
MW452.09 g/mol
LogP3.37
Rot. Bonds4

About 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 112729031) has the molecular formula C11H11Br2F3N2O2S and a molecular weight of 452.09 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID112729031
Molecular FormulaC11H11Br2F3N2O2S
Molecular Weight452.09 g/mol
Exact Mass449.89
IUPAC Name4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C11H11Br2F3N2O2S/c1-17(2)8(19)4-18(5-11(14,15)16)10(20)7-3-6(12)9(13)21-7/h3H,4-5H2,1-2H3
InChIKeyVMYBUZYNXAVXPA-UHFFFAOYSA-N
XLogP3.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.09
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 112729031) is 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is VMYBUZYNXAVXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2F3N2O2S/c1-17(2)8(19)4-18(5-11(14,15)16)10(20)7-3-6(12)9(13)21-7/h3H,4-5H2,1-2H3.
What are the key properties of 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 452.09 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(dimethylamino)-2-oxoethyl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 112729031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).