1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone

C6H2F3N3OS — CID 10704190

IUPAC1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=Nc1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C6H2F3N3OS/c7-6(8,9)5(13)3-1-2-4(14-3)11-12-10/h1-2H
InChIKeyBBAYDHNYKDJTHS-UHFFFAOYSA-N
MW221.16 g/mol
LogP3.43
Rot. Bonds2

About 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone

1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone (PubChem CID 10704190) has the molecular formula C6H2F3N3OS and a molecular weight of 221.16 g/mol. Its IUPAC name is 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone
PubChem CID10704190
Molecular FormulaC6H2F3N3OS
Molecular Weight221.16 g/mol
Exact Mass220.99
IUPAC Name1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone
SMILES[N-]=[N+]=Nc1ccc(C(=O)C(F)(F)F)s1
InChIInChI=1S/C6H2F3N3OS/c7-6(8,9)5(13)3-1-2-4(14-3)11-12-10/h1-2H
InChIKeyBBAYDHNYKDJTHS-UHFFFAOYSA-N
XLogP3.43
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone (CID 10704190) is 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone is [N-]=[N+]=Nc1ccc(C(=O)C(F)(F)F)s1.
What is the InChIKey of 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is BBAYDHNYKDJTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3N3OS/c7-6(8,9)5(13)3-1-2-4(14-3)11-12-10/h1-2H.
What are the key properties of 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone?
1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 221.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-azidothiophen-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 10704190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).