4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol

C7H3BrClFO3 — CID 84712463

IUPAC4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol
SMILESOc1c(F)c(Cl)c2c(c1Br)OCO2
InChIInChI=1S/C7H3BrClFO3/c8-2-5(11)4(10)3(9)7-6(2)12-1-13-7/h11H,1H2
InChIKeyUNNRAPWBYOULAC-UHFFFAOYSA-N
MW269.45 g/mol
LogP2.68
Rot. Bonds

About 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol

4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol (PubChem CID 84712463) has the molecular formula C7H3BrClFO3 and a molecular weight of 269.45 g/mol. Its IUPAC name is 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol
PubChem CID84712463
Molecular FormulaC7H3BrClFO3
Molecular Weight269.45 g/mol
Exact Mass267.89
IUPAC Name4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol
SMILESOc1c(F)c(Cl)c2c(c1Br)OCO2
InChIInChI=1S/C7H3BrClFO3/c8-2-5(11)4(10)3(9)7-6(2)12-1-13-7/h11H,1H2
InChIKeyUNNRAPWBYOULAC-UHFFFAOYSA-N
XLogP2.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol?
The IUPAC name of 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol (CID 84712463) is 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol?
The canonical SMILES for 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol is Oc1c(F)c(Cl)c2c(c1Br)OCO2.
What is the InChIKey of 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol?
The InChIKey is UNNRAPWBYOULAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrClFO3/c8-2-5(11)4(10)3(9)7-6(2)12-1-13-7/h11H,1H2.
What are the key properties of 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol?
4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol has a molecular weight of 269.45 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-chloro-6-fluoro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 84712463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).