5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide

C9H9BrF3NO2S — CID 60735738

IUPAC5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1csc(Br)c1
InChIInChI=1S/C9H9BrF3NO2S/c10-7-3-6(4-17-7)8(15)14-1-2-16-5-9(11,12)13/h3-4H,1-2,5H2,(H,14,15)
InChIKeyLVQYGHMPNSKEKP-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.82
Rot. Bonds5

About 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide

5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide (PubChem CID 60735738) has the molecular formula C9H9BrF3NO2S and a molecular weight of 332.14 g/mol. Its IUPAC name is 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide
PubChem CID60735738
Molecular FormulaC9H9BrF3NO2S
Molecular Weight332.14 g/mol
Exact Mass330.95
IUPAC Name5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide
SMILESO=C(NCCOCC(F)(F)F)c1csc(Br)c1
InChIInChI=1S/C9H9BrF3NO2S/c10-7-3-6(4-17-7)8(15)14-1-2-16-5-9(11,12)13/h3-4H,1-2,5H2,(H,14,15)
InChIKeyLVQYGHMPNSKEKP-UHFFFAOYSA-N
XLogP2.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide (CID 60735738) is 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide is O=C(NCCOCC(F)(F)F)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide?
The InChIKey is LVQYGHMPNSKEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NO2S/c10-7-3-6(4-17-7)8(15)14-1-2-16-5-9(11,12)13/h3-4H,1-2,5H2,(H,14,15).
What are the key properties of 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide?
5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide has a molecular weight of 332.14 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 60735738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).