2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid

C8H4Br2F2O3 — CID 174808124

IUPAC2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid
SMILESCOc1c(F)c(F)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C8H4Br2F2O3/c1-15-7-2(8(13)14)3(9)4(10)5(11)6(7)12/h1H3,(H,13,14)
InChIKeyTUMBCNLTQZWQGP-UHFFFAOYSA-N
MW345.92 g/mol
LogP3.20
Rot. Bonds2

About 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid

2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid (PubChem CID 174808124) has the molecular formula C8H4Br2F2O3 and a molecular weight of 345.92 g/mol. Its IUPAC name is 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid.

Molecular Properties

Compound Name2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid
PubChem CID174808124
Molecular FormulaC8H4Br2F2O3
Molecular Weight345.92 g/mol
Exact Mass343.85
IUPAC Name2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid
SMILESCOc1c(F)c(F)c(Br)c(Br)c1C(=O)O
InChIInChI=1S/C8H4Br2F2O3/c1-15-7-2(8(13)14)3(9)4(10)5(11)6(7)12/h1H3,(H,13,14)
InChIKeyTUMBCNLTQZWQGP-UHFFFAOYSA-N
XLogP3.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid?
The IUPAC name of 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid (CID 174808124) is 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid.
What is the SMILES notation for 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid?
The canonical SMILES for 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid is COc1c(F)c(F)c(Br)c(Br)c1C(=O)O.
What is the InChIKey of 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid?
The InChIKey is TUMBCNLTQZWQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2F2O3/c1-15-7-2(8(13)14)3(9)4(10)5(11)6(7)12/h1H3,(H,13,14).
What are the key properties of 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid?
2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid has a molecular weight of 345.92 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-4,5-difluoro-6-methoxybenzoic acid is sourced from PubChem (CID 174808124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).