2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid

C13H6Br2F2O3 — CID 107540760

IUPAC2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2cc(F)ccc2Br)c(F)c1Br
InChIInChI=1S/C13H6Br2F2O3/c14-8-3-1-6(16)5-10(8)20-9-4-2-7(13(18)19)11(15)12(9)17/h1-5H,(H,18,19)
InChIKeyDRPYWRDCJTWPPT-UHFFFAOYSA-N
MW407.99 g/mol
LogP4.98
Rot. Bonds3

About 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid

2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid (PubChem CID 107540760) has the molecular formula C13H6Br2F2O3 and a molecular weight of 407.99 g/mol. Its IUPAC name is 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
PubChem CID107540760
Molecular FormulaC13H6Br2F2O3
Molecular Weight407.99 g/mol
Exact Mass405.87
IUPAC Name2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2cc(F)ccc2Br)c(F)c1Br
InChIInChI=1S/C13H6Br2F2O3/c14-8-3-1-6(16)5-10(8)20-9-4-2-7(13(18)19)11(15)12(9)17/h1-5H,(H,18,19)
InChIKeyDRPYWRDCJTWPPT-UHFFFAOYSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536236
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324
2-bromo-3-fluoro-4-prop-2-enoxybenzoic acid
CID 107540612
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723
2-bromo-4-(3,3-dimethylbutoxy)-3-fluorobenzoic acid
CID 107540754
2-bromo-4-(2,5-difluorophenoxy)benzoic acid
CID 107282547
5-[(2-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881254
2-bromo-3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzoic acid
CID 107540785

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid (CID 107540760) is 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid is O=C(O)c1ccc(Oc2cc(F)ccc2Br)c(F)c1Br.
What is the InChIKey of 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid?
The InChIKey is DRPYWRDCJTWPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F2O3/c14-8-3-1-6(16)5-10(8)20-9-4-2-7(13(18)19)11(15)12(9)17/h1-5H,(H,18,19).
What are the key properties of 2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid?
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid has a molecular weight of 407.99 g/mol, XLogP of 4.98, 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-5-fluorophenoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 107540760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).