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

C8H5ClF2O2S — CID 18920366

IUPAC1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1ccc(Cl)s1
InChIInChI=1S/C8H5ClF2O2S/c9-7-2-1-6(14-7)4(12)3-5(13)8(10)11/h1-2,8H,3H2
InChIKeyFRXCZUMZEDYVKU-UHFFFAOYSA-N
MW238.64 g/mol
LogP2.81
Rot. Bonds4

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

1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione (PubChem CID 18920366) has the molecular formula C8H5ClF2O2S and a molecular weight of 238.64 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione
PubChem CID18920366
Molecular FormulaC8H5ClF2O2S
Molecular Weight238.64 g/mol
Exact Mass237.97
IUPAC Name1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1ccc(Cl)s1
InChIInChI=1S/C8H5ClF2O2S/c9-7-2-1-6(14-7)4(12)3-5(13)8(10)11/h1-2,8H,3H2
InChIKeyFRXCZUMZEDYVKU-UHFFFAOYSA-N
XLogP2.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.64
LogP ≤ 52.81
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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Related Compounds

Thenoyltrifluoroacetone
CID 5601
2-Acetyl-5-chlorothiophene
CID 80572
1,3-Hexanedione, 4,4,5,5,6,6,6-heptafluoro-1-(2-thienyl)-
CID 68411
1-(5-Acetylthiophen-2-yl)-2-chloroethanone
CID 4165708
1-(5-Chlorothiophen-2-yl)propan-1-one
CID 255128
4-Chloro-1-(5-chlorothiophen-2-yl)butan-1-one
CID 13091616
4,4,5,5,5-Pentafluoro-1-(thiophen-2-yl)pentane-1,3-dione
CID 17024623
4,4,4-Trifluoro-1-(5-methylthiophen-2-yl)butane-1,3-dione
CID 255120
2-Chloro-5-trifluoroacetylthiophene
CID 2757932
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoro-1-(thiophen-2-yl)nonane-1,3-dione
CID 71350143
4,4-Difluoro-1-thien-2-ylbutane-1,3-dione
CID 17024841
1-(2-Thienyl)-5,5,5-trifluoro-1,2,4-pentanetrione
CID 18475238

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione (CID 18920366) is 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione is O=C(CC(=O)C(F)F)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione?
The InChIKey is FRXCZUMZEDYVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF2O2S/c9-7-2-1-6(14-7)4(12)3-5(13)8(10)11/h1-2,8H,3H2.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione?
1-(5-chlorothiophen-2-yl)-4,4-difluorobutane-1,3-dione has a molecular weight of 238.64 g/mol, XLogP of 2.81, 4 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-difluorobutane-1,3-dione is sourced from PubChem (CID 18920366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).