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

C12H15BrF3NO2S — CID 60779464

IUPAC5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1csc(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c1-2-19-5-3-4-17(8-12(14,15)16)11(18)9-6-10(13)20-7-9/h6-7H,2-5,8H2,1H3
InChIKeyCLRPYNYOQWMBFM-UHFFFAOYSA-N
MW374.22 g/mol
LogP3.94
Rot. Bonds7

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

5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (PubChem CID 60779464) has the molecular formula C12H15BrF3NO2S and a molecular weight of 374.22 g/mol. Its IUPAC name is 5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
PubChem CID60779464
Molecular FormulaC12H15BrF3NO2S
Molecular Weight374.22 g/mol
Exact Mass373.00
IUPAC Name5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1csc(Br)c1
InChIInChI=1S/C12H15BrF3NO2S/c1-2-19-5-3-4-17(8-12(14,15)16)11(18)9-6-10(13)20-7-9/h6-7H,2-5,8H2,1H3
InChIKeyCLRPYNYOQWMBFM-UHFFFAOYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 53.94
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)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide (CID 60779464) is 5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
The InChIKey is CLRPYNYOQWMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2S/c1-2-19-5-3-4-17(8-12(14,15)16)11(18)9-6-10(13)20-7-9/h6-7H,2-5,8H2,1H3.
What are the key properties of 5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide?
5-bromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide has a molecular weight of 374.22 g/mol, XLogP of 3.94, 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)-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide is sourced from PubChem (CID 60779464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).