5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile

C9H4F3NO2S — CID 90750841

IUPAC5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C(F)C(=O)C(F)F)s1
InChIInChI=1S/C9H4F3NO2S/c10-6(8(15)9(11)12)7(14)5-2-1-4(3-13)16-5/h1-2,6,9H
InChIKeyWVQVVVKAODPDBX-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.97
Rot. Bonds4

About 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile

5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile (PubChem CID 90750841) has the molecular formula C9H4F3NO2S and a molecular weight of 247.20 g/mol. Its IUPAC name is 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile
PubChem CID90750841
Molecular FormulaC9H4F3NO2S
Molecular Weight247.20 g/mol
Exact Mass246.99
IUPAC Name5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(C(=O)C(F)C(=O)C(F)F)s1
InChIInChI=1S/C9H4F3NO2S/c10-6(8(15)9(11)12)7(14)5-2-1-4(3-13)16-5/h1-2,6,9H
InChIKeyWVQVVVKAODPDBX-UHFFFAOYSA-N
XLogP1.97
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile?
The IUPAC name of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile (CID 90750841) is 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile is N#Cc1ccc(C(=O)C(F)C(=O)C(F)F)s1.
What is the InChIKey of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile?
The InChIKey is WVQVVVKAODPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO2S/c10-6(8(15)9(11)12)7(14)5-2-1-4(3-13)16-5/h1-2,6,9H.
What are the key properties of 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile?
5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile has a molecular weight of 247.20 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,4-trifluoro-3-oxobutanoyl)thiophene-2-carbonitrile is sourced from PubChem (CID 90750841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).