6-bromo-2,4-difluoro-3-methoxybenzoic acid

C8H5BrF2O3 — CID 18687774

IUPAC6-bromo-2,4-difluoro-3-methoxybenzoic acid
SMILESCOc1c(F)cc(Br)c(C(=O)O)c1F
InChIInChI=1S/C8H5BrF2O3/c1-14-7-4(10)2-3(9)5(6(7)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeySTZYOUVPRSQAGI-UHFFFAOYSA-N
MW267.02 g/mol
LogP2.43
Rot. Bonds2

About 6-bromo-2,4-difluoro-3-methoxybenzoic acid

6-bromo-2,4-difluoro-3-methoxybenzoic acid (PubChem CID 18687774) has the molecular formula C8H5BrF2O3 and a molecular weight of 267.02 g/mol. Its IUPAC name is 6-bromo-2,4-difluoro-3-methoxybenzoic acid.

Molecular Properties

Compound Name6-bromo-2,4-difluoro-3-methoxybenzoic acid
PubChem CID18687774
Molecular FormulaC8H5BrF2O3
Molecular Weight267.02 g/mol
Exact Mass265.94
IUPAC Name6-bromo-2,4-difluoro-3-methoxybenzoic acid
SMILESCOc1c(F)cc(Br)c(C(=O)O)c1F
InChIInChI=1S/C8H5BrF2O3/c1-14-7-4(10)2-3(9)5(6(7)11)8(12)13/h2H,1H3,(H,12,13)
InChIKeySTZYOUVPRSQAGI-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2,4-difluoro-3-methoxybenzoic acid?
The IUPAC name of 6-bromo-2,4-difluoro-3-methoxybenzoic acid (CID 18687774) is 6-bromo-2,4-difluoro-3-methoxybenzoic acid.
What is the SMILES notation for 6-bromo-2,4-difluoro-3-methoxybenzoic acid?
The canonical SMILES for 6-bromo-2,4-difluoro-3-methoxybenzoic acid is COc1c(F)cc(Br)c(C(=O)O)c1F.
What is the InChIKey of 6-bromo-2,4-difluoro-3-methoxybenzoic acid?
The InChIKey is STZYOUVPRSQAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O3/c1-14-7-4(10)2-3(9)5(6(7)11)8(12)13/h2H,1H3,(H,12,13).
What are the key properties of 6-bromo-2,4-difluoro-3-methoxybenzoic acid?
6-bromo-2,4-difluoro-3-methoxybenzoic acid has a molecular weight of 267.02 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,4-difluoro-3-methoxybenzoic acid is sourced from PubChem (CID 18687774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).