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

C12H14Br2F3NO2S — CID 112727891

IUPAC4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H14Br2F3NO2S/c1-2-20-5-3-4-18(7-12(15,16)17)11(19)9-6-8(13)10(14)21-9/h6H,2-5,7H2,1H3
InChIKeyZZEUYKSYADVTJZ-UHFFFAOYSA-N
MW453.12 g/mol
LogP4.70
Rot. Bonds7

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

4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (PubChem CID 112727891) has the molecular formula C12H14Br2F3NO2S and a molecular weight of 453.12 g/mol. Its IUPAC name is 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
PubChem CID112727891
Molecular FormulaC12H14Br2F3NO2S
Molecular Weight453.12 g/mol
Exact Mass450.91
IUPAC Name4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H14Br2F3NO2S/c1-2-20-5-3-4-18(7-12(15,16)17)11(19)9-6-8(13)10(14)21-9/h6H,2-5,7H2,1H3
InChIKeyZZEUYKSYADVTJZ-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.12
LogP ≤ 54.70
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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Related Compounds

4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
CID 61109060
N-(3-ethoxypropyl)-5-hydroxy-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 63859737
4,5-dibromo-N-[3-(diethylamino)propyl]-N-ethylthiophene-2-carboxamide
CID 102993490
N-(3-ethoxypropyl)-2-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridine-4-carboxamide
CID 103765269
3-amino-N-(3-ethoxypropyl)-2,2,3-trimethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 65269422
N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)cyclopropanecarboxamide
CID 60766142
N-(3-ethoxypropyl)-4-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
CID 79204341
2-[(4,5-dibromothiophene-2-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 54969488
2-(aminomethyl)-N-(3-ethoxypropyl)-2-ethyl-N-(2,2,2-trifluoroethyl)butanamide
CID 115432120
N-(3-ethoxypropyl)-2-propan-2-yloxy-N-(2,2,2-trifluoroethyl)acetamide
CID 112687246
(2S)-2-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)hexanamide
CID 107144494
3-bromo-N-butyl-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 60778389

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide (CID 112727891) is 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
The InChIKey is ZZEUYKSYADVTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2F3NO2S/c1-2-20-5-3-4-18(7-12(15,16)17)11(19)9-6-8(13)10(14)21-9/h6H,2-5,7H2,1H3.
What are the key properties of 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide?
4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide has a molecular weight of 453.12 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide is sourced from PubChem (CID 112727891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).