2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid

C13H6Br2ClFO3 — CID 107540645

IUPAC2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Cl)cc2Br)c(F)c1Br
InChIInChI=1S/C13H6Br2ClFO3/c14-8-5-6(16)1-3-9(8)20-10-4-2-7(13(18)19)11(15)12(10)17/h1-5H,(H,18,19)
InChIKeyLVLCYUMREAMPTR-UHFFFAOYSA-N
MW424.45 g/mol
LogP5.49
Rot. Bonds3

About 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid

2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid (PubChem CID 107540645) has the molecular formula C13H6Br2ClFO3 and a molecular weight of 424.45 g/mol. Its IUPAC name is 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
PubChem CID107540645
Molecular FormulaC13H6Br2ClFO3
Molecular Weight424.45 g/mol
Exact Mass421.84
IUPAC Name2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(Cl)cc2Br)c(F)c1Br
InChIInChI=1S/C13H6Br2ClFO3/c14-8-5-6(16)1-3-9(8)20-10-4-2-7(13(18)19)11(15)12(10)17/h1-5H,(H,18,19)
InChIKeyLVLCYUMREAMPTR-UHFFFAOYSA-N
XLogP5.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
CID 107540760
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
4-(2-bromo-4-chlorophenoxy)-2-methylbenzoic acid
CID 63534811
2-(2-bromo-4-methoxyphenoxy)-5-chlorobenzoic acid
CID 104706931
2-bromo-3,4-difluorobenzoic acid
CID 22621204
3-[(2-bromo-4-chlorophenoxy)methyl]-2-fluorobenzoic acid
CID 107119677
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
4-chloro-2-(2,3-difluorophenoxy)benzoic acid
CID 63082872
2-[(3-bromo-4-pyridinyl)oxy]-5-chlorobenzoic acid
CID 113452226
2-[(2-bromo-4-chlorophenoxy)methyl]furan-3-carboxylic acid
CID 43394473

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid (CID 107540645) is 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid is O=C(O)c1ccc(Oc2ccc(Cl)cc2Br)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid?
The InChIKey is LVLCYUMREAMPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2ClFO3/c14-8-5-6(16)1-3-9(8)20-10-4-2-7(13(18)19)11(15)12(10)17/h1-5H,(H,18,19).
What are the key properties of 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid?
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid has a molecular weight of 424.45 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 107540645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).