1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione

C8H4ClF3O2S — CID 17024681

IUPAC1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C8H4ClF3O2S/c9-7-2-1-5(15-7)4(13)3-6(14)8(10,11)12/h1-2H,3H2
InChIKeyUATRNJCOYRSWFT-UHFFFAOYSA-N
MW256.63 g/mol
LogP3.11
Rot. Bonds3

About 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione

1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 17024681) has the molecular formula C8H4ClF3O2S and a molecular weight of 256.63 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID17024681
Molecular FormulaC8H4ClF3O2S
Molecular Weight256.63 g/mol
Exact Mass255.96
IUPAC Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C8H4ClF3O2S/c9-7-2-1-5(15-7)4(13)3-6(14)8(10,11)12/h1-2H,3H2
InChIKeyUATRNJCOYRSWFT-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.63
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione (CID 17024681) is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione is O=C(CC(=O)C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is UATRNJCOYRSWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF3O2S/c9-7-2-1-5(15-7)4(13)3-6(14)8(10,11)12/h1-2H,3H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 256.63 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 17024681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).