2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid

C13H7BrClFO3 — CID 114888683

IUPAC2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H7BrClFO3/c14-8-2-1-3-11(12(8)13(17)18)19-7-4-5-10(16)9(15)6-7/h1-6H,(H,17,18)
InChIKeyPWHXFKYZYISCRT-UHFFFAOYSA-N
MW345.55 g/mol
LogP4.73
Rot. Bonds3

About 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid

2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid (PubChem CID 114888683) has the molecular formula C13H7BrClFO3 and a molecular weight of 345.55 g/mol. Its IUPAC name is 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
PubChem CID114888683
Molecular FormulaC13H7BrClFO3
Molecular Weight345.55 g/mol
Exact Mass343.93
IUPAC Name2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Oc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H7BrClFO3/c14-8-2-1-3-11(12(8)13(17)18)19-7-4-5-10(16)9(15)6-7/h1-6H,(H,17,18)
InChIKeyPWHXFKYZYISCRT-UHFFFAOYSA-N
XLogP4.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.55
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
2-bromo-6-(3-chloro-2-fluorophenoxy)benzoic acid
CID 114888729
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
2-(3,4-difluorophenoxy)-6-fluorobenzoic acid
CID 79510931
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
CID 114888598
2-(4-bromo-2,5-dichlorophenoxy)-6-fluorobenzoic acid
CID 107661509
1-[2-(3-bromo-4-fluorophenoxy)-6-fluorophenyl]ethanone
CID 83235123
2-bromo-6-(3,4-dichlorophenoxy)benzenecarbothioamide
CID 114882922
4-(4-bromo-2-fluorophenoxy)-2-chlorobenzoic acid
CID 62946581
4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
CID 83234294
2-chloro-4-(3-chloro-4-fluorophenoxy)-1-fluorobenzene
CID 69010329

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid?
The IUPAC name of 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid (CID 114888683) is 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid?
The canonical SMILES for 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid is O=C(O)c1c(Br)cccc1Oc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid?
The InChIKey is PWHXFKYZYISCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFO3/c14-8-2-1-3-11(12(8)13(17)18)19-7-4-5-10(16)9(15)6-7/h1-6H,(H,17,18).
What are the key properties of 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid?
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid has a molecular weight of 345.55 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid is sourced from PubChem (CID 114888683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).