2,5-dibromo-3,6-difluorobenzoic acid

C7H2Br2F2O2 — CID 51000180

IUPAC2,5-dibromo-3,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)c(Br)cc(F)c1Br
InChIInChI=1S/C7H2Br2F2O2/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1H,(H,12,13)
InChIKeyADTKZZCYCASGJX-UHFFFAOYSA-N
MW315.90 g/mol
LogP3.19
Rot. Bonds1

About 2,5-dibromo-3,6-difluorobenzoic acid

2,5-dibromo-3,6-difluorobenzoic acid (PubChem CID 51000180) has the molecular formula C7H2Br2F2O2 and a molecular weight of 315.90 g/mol. Its IUPAC name is 2,5-dibromo-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2,5-dibromo-3,6-difluorobenzoic acid
PubChem CID51000180
Molecular FormulaC7H2Br2F2O2
Molecular Weight315.90 g/mol
Exact Mass313.84
IUPAC Name2,5-dibromo-3,6-difluorobenzoic acid
SMILESO=C(O)c1c(F)c(Br)cc(F)c1Br
InChIInChI=1S/C7H2Br2F2O2/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1H,(H,12,13)
InChIKeyADTKZZCYCASGJX-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.90
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,5-dibromo-3,6-difluorobenzoic acid?
The IUPAC name of 2,5-dibromo-3,6-difluorobenzoic acid (CID 51000180) is 2,5-dibromo-3,6-difluorobenzoic acid.
What is the SMILES notation for 2,5-dibromo-3,6-difluorobenzoic acid?
The canonical SMILES for 2,5-dibromo-3,6-difluorobenzoic acid is O=C(O)c1c(F)c(Br)cc(F)c1Br.
What is the InChIKey of 2,5-dibromo-3,6-difluorobenzoic acid?
The InChIKey is ADTKZZCYCASGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2F2O2/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1H,(H,12,13).
What are the key properties of 2,5-dibromo-3,6-difluorobenzoic acid?
2,5-dibromo-3,6-difluorobenzoic acid has a molecular weight of 315.90 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,6-difluorobenzoic acid is sourced from PubChem (CID 51000180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).