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

C7H2Br2F2O2 — CID 119014383

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

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

2,6-dibromo-3,5-difluorobenzoic acid (PubChem CID 119014383) has the molecular formula C7H2Br2F2O2 and a molecular weight of 315.90 g/mol. Its IUPAC name is 2,6-dibromo-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name2,6-dibromo-3,5-difluorobenzoic acid
PubChem CID119014383
Molecular FormulaC7H2Br2F2O2
Molecular Weight315.90 g/mol
Exact Mass313.84
IUPAC Name2,6-dibromo-3,5-difluorobenzoic acid
SMILESO=C(O)c1c(Br)c(F)cc(F)c1Br
InChIInChI=1S/C7H2Br2F2O2/c8-5-2(10)1-3(11)6(9)4(5)7(12)13/h1H,(H,12,13)
InChIKeyNKDXOCUSOQBYNQ-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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Related Compounds

4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2-amino-4-bromo-6-fluorobenzoic acid
CID 67257607
2-bromo-6-fluoro-4-iodobenzoic acid
CID 74892438
1-(2-bromo-3-fluoro-5,6-dihydroxyphenyl)ethanone
CID 117375058
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
3-bromo-6-fluorophthalic acid
CID 164890532
2,3,5-trifluoro-6-hydroxybenzoic acid
CID 84820872
2,3,4,5-tetrabromo-6-fluorobenzoic acid
CID 11026846
1-(4-bromo-3,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 84811106
2-amino-4,6-dibromo-3-fluorobenzoic acid
CID 169315421
2-carboxy-3,4,6-trifluorophenolate
CID 164845116
3-bromo-2,4,5-trifluorobenzoic acid
CID 2783246

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-3,5-difluorobenzoic acid?
The IUPAC name of 2,6-dibromo-3,5-difluorobenzoic acid (CID 119014383) is 2,6-dibromo-3,5-difluorobenzoic acid.
What is the SMILES notation for 2,6-dibromo-3,5-difluorobenzoic acid?
The canonical SMILES for 2,6-dibromo-3,5-difluorobenzoic acid is O=C(O)c1c(Br)c(F)cc(F)c1Br.
What is the InChIKey of 2,6-dibromo-3,5-difluorobenzoic acid?
The InChIKey is NKDXOCUSOQBYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br2F2O2/c8-5-2(10)1-3(11)6(9)4(5)7(12)13/h1H,(H,12,13).
What are the key properties of 2,6-dibromo-3,5-difluorobenzoic acid?
2,6-dibromo-3,5-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 2,6-dibromo-3,5-difluorobenzoic acid is sourced from PubChem (CID 119014383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).