1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione

C16H6BrF5O4 — CID 87727954

IUPAC1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H6BrF5O4/c17-9-5-7(1-3-10(9)18)13(23)14(24)8-2-4-11-12(6-8)26-16(21,22)15(19,20)25-11/h1-6H
InChIKeyKDZLPSANPKIOCZ-UHFFFAOYSA-N
MW437.11 g/mol
LogP4.61
Rot. Bonds3

About 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione

1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione (PubChem CID 87727954) has the molecular formula C16H6BrF5O4 and a molecular weight of 437.11 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione
PubChem CID87727954
Molecular FormulaC16H6BrF5O4
Molecular Weight437.11 g/mol
Exact Mass435.94
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H6BrF5O4/c17-9-5-7(1-3-10(9)18)13(23)14(24)8-2-4-11-12(6-8)26-16(21,22)15(19,20)25-11/h1-6H
InChIKeyKDZLPSANPKIOCZ-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.11
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione (CID 87727954) is 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione is O=C(C(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione?
The InChIKey is KDZLPSANPKIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6BrF5O4/c17-9-5-7(1-3-10(9)18)13(23)14(24)8-2-4-11-12(6-8)26-16(21,22)15(19,20)25-11/h1-6H.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione?
1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione has a molecular weight of 437.11 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethane-1,2-dione is sourced from PubChem (CID 87727954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).