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

C9H9F3INOS — CID 79039785

IUPAC5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1csc(I)c1
InChIInChI=1S/C9H9F3INOS/c10-9(11,12)2-1-3-14-8(15)6-4-7(13)16-5-6/h4-5H,1-3H2,(H,14,15)
InChIKeyJMMHAJCTMYGQAE-UHFFFAOYSA-N
MW363.14 g/mol
LogP3.42
Rot. Bonds4

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

5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide (PubChem CID 79039785) has the molecular formula C9H9F3INOS and a molecular weight of 363.14 g/mol. Its IUPAC name is 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide
PubChem CID79039785
Molecular FormulaC9H9F3INOS
Molecular Weight363.14 g/mol
Exact Mass362.94
IUPAC Name5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1csc(I)c1
InChIInChI=1S/C9H9F3INOS/c10-9(11,12)2-1-3-14-8(15)6-4-7(13)16-5-6/h4-5H,1-3H2,(H,14,15)
InChIKeyJMMHAJCTMYGQAE-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
The IUPAC name of 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide (CID 79039785) is 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
The canonical SMILES for 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide is O=C(NCCCC(F)(F)F)c1csc(I)c1.
What is the InChIKey of 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
The InChIKey is JMMHAJCTMYGQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3INOS/c10-9(11,12)2-1-3-14-8(15)6-4-7(13)16-5-6/h4-5H,1-3H2,(H,14,15).
What are the key properties of 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide?
5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide has a molecular weight of 363.14 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(4,4,4-trifluorobutyl)thiophene-3-carboxamide is sourced from PubChem (CID 79039785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).