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

C14H9Br2FO3 — CID 107540684

IUPAC2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)c(Br)c2F)c(Br)c1
InChIInChI=1S/C14H9Br2FO3/c1-7-2-4-10(9(15)6-7)20-11-5-3-8(14(18)19)12(16)13(11)17/h2-6H,1H3,(H,18,19)
InChIKeyQWSLPDVCRJGVIC-UHFFFAOYSA-N
MW404.03 g/mol
LogP5.15
Rot. Bonds3

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

2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid (PubChem CID 107540684) has the molecular formula C14H9Br2FO3 and a molecular weight of 404.03 g/mol. Its IUPAC name is 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
PubChem CID107540684
Molecular FormulaC14H9Br2FO3
Molecular Weight404.03 g/mol
Exact Mass401.89
IUPAC Name2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
SMILESCc1ccc(Oc2ccc(C(=O)O)c(Br)c2F)c(Br)c1
InChIInChI=1S/C14H9Br2FO3/c1-7-2-4-10(9(15)6-7)20-11-5-3-8(14(18)19)12(16)13(11)17/h2-6H,1H3,(H,18,19)
InChIKeyQWSLPDVCRJGVIC-UHFFFAOYSA-N
XLogP5.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.03
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-bromo-4-(2-bromo-4-chlorophenoxy)-3-fluorobenzoic acid
CID 107540645
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluorobenzoic acid
CID 107540760
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
[2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]methanamine
CID 107532667
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
CID 54888290
2-bromo-3-fluoro-4-(4-methoxyphenoxy)benzoic acid
CID 107540642
4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
CID 63461641
2-bromo-3-fluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 107540727
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
1-[4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]ethanone
CID 28602673
2-bromo-4-[3-(dimethylamino)phenoxy]-3-fluorobenzoic acid
CID 107540723

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid (CID 107540684) is 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid is Cc1ccc(Oc2ccc(C(=O)O)c(Br)c2F)c(Br)c1.
What is the InChIKey of 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid?
The InChIKey is QWSLPDVCRJGVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FO3/c1-7-2-4-10(9(15)6-7)20-11-5-3-8(14(18)19)12(16)13(11)17/h2-6H,1H3,(H,18,19).
What are the key properties of 2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid?
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid has a molecular weight of 404.03 g/mol, XLogP of 5.15, 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-methylphenoxy)-3-fluorobenzoic acid is sourced from PubChem (CID 107540684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).