1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione

C10H3Cl2F7O2S — CID 88683271

IUPAC1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C10H3Cl2F7O2S/c11-3-1-5(22-7(3)12)4(20)2-6(21)8(13,14)9(15,16)10(17,18)19/h1H,2H2
InChIKeyCZGNKKKOACVEEN-UHFFFAOYSA-N
MW391.09 g/mol
LogP5.03
Rot. Bonds5

About 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione

1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione (PubChem CID 88683271) has the molecular formula C10H3Cl2F7O2S and a molecular weight of 391.09 g/mol. Its IUPAC name is 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione.

Molecular Properties

Compound Name1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione
PubChem CID88683271
Molecular FormulaC10H3Cl2F7O2S
Molecular Weight391.09 g/mol
Exact Mass389.91
IUPAC Name1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C10H3Cl2F7O2S/c11-3-1-5(22-7(3)12)4(20)2-6(21)8(13,14)9(15,16)10(17,18)19/h1H,2H2
InChIKeyCZGNKKKOACVEEN-UHFFFAOYSA-N
XLogP5.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.09
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione?
The IUPAC name of 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione (CID 88683271) is 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione.
What is the SMILES notation for 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione?
The canonical SMILES for 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione is O=C(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1cc(Cl)c(Cl)s1.
What is the InChIKey of 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione?
The InChIKey is CZGNKKKOACVEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl2F7O2S/c11-3-1-5(22-7(3)12)4(20)2-6(21)8(13,14)9(15,16)10(17,18)19/h1H,2H2.
What are the key properties of 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione?
1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione has a molecular weight of 391.09 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dichlorothiophen-2-yl)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione is sourced from PubChem (CID 88683271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).