4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid

C13H7BrClFO3 — CID 83234294

IUPAC4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(F)c(Br)c2)c(Cl)c1
InChIInChI=1S/C13H7BrClFO3/c14-9-6-8(2-3-11(9)16)19-12-4-1-7(13(17)18)5-10(12)15/h1-6H,(H,17,18)
InChIKeyFYULIFXWRRDHOX-UHFFFAOYSA-N
MW345.55 g/mol
LogP4.73
Rot. Bonds3

About 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid

4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid (PubChem CID 83234294) has the molecular formula C13H7BrClFO3 and a molecular weight of 345.55 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
PubChem CID83234294
Molecular FormulaC13H7BrClFO3
Molecular Weight345.55 g/mol
Exact Mass343.93
IUPAC Name4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc(F)c(Br)c2)c(Cl)c1
InChIInChI=1S/C13H7BrClFO3/c14-9-6-8(2-3-11(9)16)19-12-4-1-7(13(17)18)5-10(12)15/h1-6H,(H,17,18)
InChIKeyFYULIFXWRRDHOX-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

4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
CID 107724901
3-chloro-4-(2,5-dichlorophenoxy)benzoic acid
CID 63513310
4-bromo-2-(3-bromo-4-fluorophenoxy)benzoic acid
CID 83234465
3-[(3-bromo-4-fluorophenoxy)methyl]-4-methoxybenzoic acid
CID 83232551
3-chloro-4-pyridin-4-yloxybenzoic acid;hydrochloride
CID 54593353
5-bromo-2-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114896165
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
4-amino-3-(3-bromo-4-fluorophenoxy)benzamide
CID 83233647
4-[(3-bromo-4-pyridinyl)oxy]-3-chlorobenzoic acid
CID 104779128
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
3-chloro-4-(3-chloro-4-fluorophenoxy)benzenecarbothioamide
CID 55256885
3-bromo-4-(3-fluorophenoxy)benzoic acid
CID 69417763

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid?
The IUPAC name of 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid (CID 83234294) is 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid?
The canonical SMILES for 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid is O=C(O)c1ccc(Oc2ccc(F)c(Br)c2)c(Cl)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid?
The InChIKey is FYULIFXWRRDHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFO3/c14-9-6-8(2-3-11(9)16)19-12-4-1-7(13(17)18)5-10(12)15/h1-6H,(H,17,18).
What are the key properties of 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid?
4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic 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 4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid is sourced from PubChem (CID 83234294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).