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

C13H8BrFO3 — CID 69417763

IUPAC3-bromo-4-(3-fluorophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C13H8BrFO3/c14-11-6-8(13(16)17)4-5-12(11)18-10-3-1-2-9(15)7-10/h1-7H,(H,16,17)
InChIKeyPQNZPJHYMPMCPC-UHFFFAOYSA-N
MW311.11 g/mol
LogP4.08
Rot. Bonds3

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

3-bromo-4-(3-fluorophenoxy)benzoic acid (PubChem CID 69417763) has the molecular formula C13H8BrFO3 and a molecular weight of 311.11 g/mol. Its IUPAC name is 3-bromo-4-(3-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-(3-fluorophenoxy)benzoic acid
PubChem CID69417763
Molecular FormulaC13H8BrFO3
Molecular Weight311.11 g/mol
Exact Mass309.96
IUPAC Name3-bromo-4-(3-fluorophenoxy)benzoic acid
SMILESO=C(O)c1ccc(Oc2cccc(F)c2)c(Br)c1
InChIInChI=1S/C13H8BrFO3/c14-11-6-8(13(16)17)4-5-12(11)18-10-3-1-2-9(15)7-10/h1-7H,(H,16,17)
InChIKeyPQNZPJHYMPMCPC-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.11
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(3-fluorophenoxy)phenyl]ethanone
CID 62909024
3-bromo-4-(3-methylphenoxy)benzoic acid
CID 82801842
3-(2-bromo-4-methylphenoxy)benzoic acid
CID 63941894
3-bromo-4-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107661525
3-(3-bromo-5-fluorophenoxy)benzoic acid
CID 81332139
1-[3-bromo-4-(3-methoxyphenoxy)phenyl]ethanone
CID 62909860
3-(4-acetyl-2-fluorophenoxy)benzoic acid
CID 61395599
3,4-diphenoxybenzoic acid
CID 70590459
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
1-[3-bromo-4-[3-(hydroxymethyl)phenoxy]phenyl]ethanone
CID 62910215
4-(3-bromo-4-fluorophenoxy)-3-chlorobenzoic acid
CID 83234294
6-(2-bromo-4-fluorophenoxy)pyridine-3-carboxylic acid
CID 16784195

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-fluorophenoxy)benzoic acid?
The IUPAC name of 3-bromo-4-(3-fluorophenoxy)benzoic acid (CID 69417763) is 3-bromo-4-(3-fluorophenoxy)benzoic acid.
What is the SMILES notation for 3-bromo-4-(3-fluorophenoxy)benzoic acid?
The canonical SMILES for 3-bromo-4-(3-fluorophenoxy)benzoic acid is O=C(O)c1ccc(Oc2cccc(F)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3-fluorophenoxy)benzoic acid?
The InChIKey is PQNZPJHYMPMCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFO3/c14-11-6-8(13(16)17)4-5-12(11)18-10-3-1-2-9(15)7-10/h1-7H,(H,16,17).
What are the key properties of 3-bromo-4-(3-fluorophenoxy)benzoic acid?
3-bromo-4-(3-fluorophenoxy)benzoic acid has a molecular weight of 311.11 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-fluorophenoxy)benzoic acid is sourced from PubChem (CID 69417763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).