1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione

C15H6BrClF10O2 — CID 19961380

IUPAC1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione
SMILESO=C(CC(=O)C1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H6BrClF10O2/c16-6-1-5(2-7(17)3-6)8(28)4-9(29)11(19)10(18)12(20,21)14(24,25)15(26,27)13(11,22)23/h1-3,10H,4H2
InChIKeyHVAWGENIYIVTBA-UHFFFAOYSA-N
MW523.55 g/mol
LogP5.85
Rot. Bonds4

About 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione

1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione (PubChem CID 19961380) has the molecular formula C15H6BrClF10O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione
PubChem CID19961380
Molecular FormulaC15H6BrClF10O2
Molecular Weight523.55 g/mol
Exact Mass521.91
IUPAC Name1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione
SMILESO=C(CC(=O)C1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C15H6BrClF10O2/c16-6-1-5(2-7(17)3-6)8(28)4-9(29)11(19)10(18)12(20,21)14(24,25)15(26,27)13(11,22)23/h1-3,10H,4H2
InChIKeyHVAWGENIYIVTBA-UHFFFAOYSA-N
XLogP5.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione (CID 19961380) is 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione is O=C(CC(=O)C1(F)C(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione?
The InChIKey is HVAWGENIYIVTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrClF10O2/c16-6-1-5(2-7(17)3-6)8(28)4-9(29)11(19)10(18)12(20,21)14(24,25)15(26,27)13(11,22)23/h1-3,10H,4H2.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione?
1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione has a molecular weight of 523.55 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-3-(1,2,2,3,3,4,4,5,5,6-decafluorocyclohexyl)propane-1,3-dione is sourced from PubChem (CID 19961380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).