3-bromo-4-chloro-5-fluorobenzene-1,2-diol

C6H3BrClFO2 — CID 84702773

IUPAC3-bromo-4-chloro-5-fluorobenzene-1,2-diol
SMILESOc1cc(F)c(Cl)c(Br)c1O
InChIInChI=1S/C6H3BrClFO2/c7-4-5(8)2(9)1-3(10)6(4)11/h1,10-11H
InChIKeyDIJREQRNRUAZIR-UHFFFAOYSA-N
MW241.44 g/mol
LogP2.65
Rot. Bonds

About 3-bromo-4-chloro-5-fluorobenzene-1,2-diol

3-bromo-4-chloro-5-fluorobenzene-1,2-diol (PubChem CID 84702773) has the molecular formula C6H3BrClFO2 and a molecular weight of 241.44 g/mol. Its IUPAC name is 3-bromo-4-chloro-5-fluorobenzene-1,2-diol.

Molecular Properties

Compound Name3-bromo-4-chloro-5-fluorobenzene-1,2-diol
PubChem CID84702773
Molecular FormulaC6H3BrClFO2
Molecular Weight241.44 g/mol
Exact Mass239.90
IUPAC Name3-bromo-4-chloro-5-fluorobenzene-1,2-diol
SMILESOc1cc(F)c(Cl)c(Br)c1O
InChIInChI=1S/C6H3BrClFO2/c7-4-5(8)2(9)1-3(10)6(4)11/h1,10-11H
InChIKeyDIJREQRNRUAZIR-UHFFFAOYSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-bromo-2-chloro-4-fluorophenol
CID 170170762
2-bromo-4-chloro-5-fluorophenol
CID 18997596
3-bromo-2-chloro-5-methylbenzene-1,4-diol
CID 59638989
2-bromo-3,4,6-trichlorophenol
CID 2769421
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
4,5-dibromo-3-fluorobenzene-1,2-diol
CID 142181565
5-bromo-2-chloro-3-fluoro-6-hydroxybenzoic acid
CID 83903185
3-bromo-5-fluoro-4-(3-hydroxypropyl)benzene-1,2-diol
CID 117416400
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 117475569
2-chloro-5-fluorobenzene-1,4-diol
CID 45119169
1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone
CID 117375058
4-(2-amino-2-methylpropyl)-3-bromo-5-fluorobenzene-1,2-diol
CID 117445509

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-5-fluorobenzene-1,2-diol?
The IUPAC name of 3-bromo-4-chloro-5-fluorobenzene-1,2-diol (CID 84702773) is 3-bromo-4-chloro-5-fluorobenzene-1,2-diol.
What is the SMILES notation for 3-bromo-4-chloro-5-fluorobenzene-1,2-diol?
The canonical SMILES for 3-bromo-4-chloro-5-fluorobenzene-1,2-diol is Oc1cc(F)c(Cl)c(Br)c1O.
What is the InChIKey of 3-bromo-4-chloro-5-fluorobenzene-1,2-diol?
The InChIKey is DIJREQRNRUAZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClFO2/c7-4-5(8)2(9)1-3(10)6(4)11/h1,10-11H.
What are the key properties of 3-bromo-4-chloro-5-fluorobenzene-1,2-diol?
3-bromo-4-chloro-5-fluorobenzene-1,2-diol has a molecular weight of 241.44 g/mol, XLogP of 2.65, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-5-fluorobenzene-1,2-diol is sourced from PubChem (CID 84702773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).