1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione

C13H5BrF10O2 — CID 19961376

IUPAC1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H5BrF10O2/c14-6-1-5(2-7(15)3-6)8(25)4-9(26)10(16,17)11(18,12(19,20)21)13(22,23)24/h1-3H,4H2
InChIKeySBVHMZYSSJKXQC-UHFFFAOYSA-N
MW463.07 g/mol
LogP5.20
Rot. Bonds5

About 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione

1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione (PubChem CID 19961376) has the molecular formula C13H5BrF10O2 and a molecular weight of 463.07 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione
PubChem CID19961376
Molecular FormulaC13H5BrF10O2
Molecular Weight463.07 g/mol
Exact Mass461.93
IUPAC Name1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione
SMILESO=C(CC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)c1cc(F)cc(Br)c1
InChIInChI=1S/C13H5BrF10O2/c14-6-1-5(2-7(15)3-6)8(25)4-9(26)10(16,17)11(18,12(19,20)21)13(22,23)24/h1-3H,4H2
InChIKeySBVHMZYSSJKXQC-UHFFFAOYSA-N
XLogP5.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.07
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione (CID 19961376) is 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione is O=C(CC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione?
The InChIKey is SBVHMZYSSJKXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrF10O2/c14-6-1-5(2-7(15)3-6)8(25)4-9(26)10(16,17)11(18,12(19,20)21)13(22,23)24/h1-3H,4H2.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione?
1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione has a molecular weight of 463.07 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-4,4,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1,3-dione is sourced from PubChem (CID 19961376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).