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

C12H14BrF3N2O2S — CID 79918093

IUPAC5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CC(=O)N(C)C)CC(F)(F)F)sc1Br
InChIInChI=1S/C12H14BrF3N2O2S/c1-7-4-8(21-10(7)13)11(20)18(6-12(14,15)16)5-9(19)17(2)3/h4H,5-6H2,1-3H3
InChIKeyMHFZMMWODQRXSK-UHFFFAOYSA-N
MW387.22 g/mol
LogP2.91
Rot. Bonds4

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

5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 79918093) has the molecular formula C12H14BrF3N2O2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID79918093
Molecular FormulaC12H14BrF3N2O2S
Molecular Weight387.22 g/mol
Exact Mass385.99
IUPAC Name5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCc1cc(C(=O)N(CC(=O)N(C)C)CC(F)(F)F)sc1Br
InChIInChI=1S/C12H14BrF3N2O2S/c1-7-4-8(21-10(7)13)11(20)18(6-12(14,15)16)5-9(19)17(2)3/h4H,5-6H2,1-3H3
InChIKeyMHFZMMWODQRXSK-UHFFFAOYSA-N
XLogP2.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 79918093) is 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is Cc1cc(C(=O)N(CC(=O)N(C)C)CC(F)(F)F)sc1Br.
What is the InChIKey of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is MHFZMMWODQRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2S/c1-7-4-8(21-10(7)13)11(20)18(6-12(14,15)16)5-9(19)17(2)3/h4H,5-6H2,1-3H3.
What are the key properties of 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 387.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 79918093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).