5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

C13H17BrF3NO2S — CID 79916840

IUPAC5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C13H17BrF3NO2S/c1-3-20-6-4-5-18(8-13(15,16)17)12(19)10-7-9(2)11(14)21-10/h7H,3-6,8H2,1-2H3
InChIKeyCEHUGUMSOXFRJB-UHFFFAOYSA-N
MW388.25 g/mol
LogP4.25
Rot. Bonds7

About 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 79916840) has the molecular formula C13H17BrF3NO2S and a molecular weight of 388.25 g/mol. Its IUPAC name is 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID79916840
Molecular FormulaC13H17BrF3NO2S
Molecular Weight388.25 g/mol
Exact Mass387.01
IUPAC Name5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cc(C)c(Br)s1
InChIInChI=1S/C13H17BrF3NO2S/c1-3-20-6-4-5-18(8-13(15,16)17)12(19)10-7-9(2)11(14)21-10/h7H,3-6,8H2,1-2H3
InChIKeyCEHUGUMSOXFRJB-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 79916840) is 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1cc(C)c(Br)s1.
What is the InChIKey of 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is CEHUGUMSOXFRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2S/c1-3-20-6-4-5-18(8-13(15,16)17)12(19)10-7-9(2)11(14)21-10/h7H,3-6,8H2,1-2H3.
What are the key properties of 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 388.25 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-ethoxypropyl)-4-methyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 79916840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).