5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide

C9H9BrF3NOS — CID 79039538

IUPAC5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1csc(Br)c1
InChIInChI=1S/C9H9BrF3NOS/c10-7-4-6(5-16-7)8(15)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15)
InChIKeyMJUAMPWPLIBRHF-UHFFFAOYSA-N
MW316.14 g/mol
LogP3.58
Rot. Bonds4

About 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide

5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide (PubChem CID 79039538) has the molecular formula C9H9BrF3NOS and a molecular weight of 316.14 g/mol. Its IUPAC name is 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide
PubChem CID79039538
Molecular FormulaC9H9BrF3NOS
Molecular Weight316.14 g/mol
Exact Mass314.95
IUPAC Name5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1csc(Br)c1
InChIInChI=1S/C9H9BrF3NOS/c10-7-4-6(5-16-7)8(15)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15)
InChIKeyMJUAMPWPLIBRHF-UHFFFAOYSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide (CID 79039538) is 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide is O=C(NCCCC(F)(F)F)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
The InChIKey is MJUAMPWPLIBRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF3NOS/c10-7-4-6(5-16-7)8(15)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15).
What are the key properties of 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide has a molecular weight of 316.14 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide is sourced from PubChem (CID 79039538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).