1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione

C13H6Cl2F8O2 — CID 19961364

IUPAC1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(C(F)(F)F)C(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H6Cl2F8O2/c14-6-1-5(2-7(15)3-6)8(24)4-9(25)11(16,17)10(12(18,19)20)13(21,22)23/h1-3,10H,4H2
InChIKeyAMZSVPAHDRJTLG-UHFFFAOYSA-N
MW417.08 g/mol
LogP5.51
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione

1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione (PubChem CID 19961364) has the molecular formula C13H6Cl2F8O2 and a molecular weight of 417.08 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione
PubChem CID19961364
Molecular FormulaC13H6Cl2F8O2
Molecular Weight417.08 g/mol
Exact Mass415.96
IUPAC Name1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(C(F)(F)F)C(F)(F)F)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H6Cl2F8O2/c14-6-1-5(2-7(15)3-6)8(24)4-9(25)11(16,17)10(12(18,19)20)13(21,22)23/h1-3,10H,4H2
InChIKeyAMZSVPAHDRJTLG-UHFFFAOYSA-N
XLogP5.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.08
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 37139
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CID 11424072
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CID 53414982
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CID 520422
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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione?
The IUPAC name of 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione (CID 19961364) is 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione?
The canonical SMILES for 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione is O=C(CC(=O)C(F)(F)C(C(F)(F)F)C(F)(F)F)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione?
The InChIKey is AMZSVPAHDRJTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F8O2/c14-6-1-5(2-7(15)3-6)8(24)4-9(25)11(16,17)10(12(18,19)20)13(21,22)23/h1-3,10H,4H2.
What are the key properties of 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione?
1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione has a molecular weight of 417.08 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-4,4,6,6,6-pentafluoro-5-(trifluoromethyl)hexane-1,3-dione is sourced from PubChem (CID 19961364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).