3-(3-bromo-5-fluorophenoxy)benzoic acid

C13H8BrFO3 — CID 81332139

IUPAC3-(3-bromo-5-fluorophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C13H8BrFO3/c14-9-5-10(15)7-12(6-9)18-11-3-1-2-8(4-11)13(16)17/h1-7H,(H,16,17)
InChIKeyFMGGVESYNHKYOK-UHFFFAOYSA-N
MW311.11 g/mol
LogP4.08
Rot. Bonds3

About 3-(3-bromo-5-fluorophenoxy)benzoic acid

3-(3-bromo-5-fluorophenoxy)benzoic acid (PubChem CID 81332139) has the molecular formula C13H8BrFO3 and a molecular weight of 311.11 g/mol. Its IUPAC name is 3-(3-bromo-5-fluorophenoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-bromo-5-fluorophenoxy)benzoic acid
PubChem CID81332139
Molecular FormulaC13H8BrFO3
Molecular Weight311.11 g/mol
Exact Mass309.96
IUPAC Name3-(3-bromo-5-fluorophenoxy)benzoic acid
SMILESO=C(O)c1cccc(Oc2cc(F)cc(Br)c2)c1
InChIInChI=1S/C13H8BrFO3/c14-9-5-10(15)7-12(6-9)18-11-3-1-2-8(4-11)13(16)17/h1-7H,(H,16,17)
InChIKeyFMGGVESYNHKYOK-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

3-bromo-5-phenoxybenzoic acid
CID 102823557
3-(6-bromonaphthalen-2-yl)oxybenzoic acid
CID 63941501
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
3-bromo-4-(3-fluorophenoxy)benzoic acid
CID 69417763
3-bromo-5-(4-bromophenoxy)benzoic acid
CID 102823551
[3-(3-bromophenoxy)phenyl]-(3-bromophenyl)methanone
CID 22494542
4-[2-(3-bromo-5-fluorophenoxy)ethoxy]benzoic acid
CID 81313770
2-(3-bromo-5-fluorophenoxy)-1-phenylethanone
CID 81332556
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299
3-naphthalen-2-yloxybenzoic acid
CID 10587676
2-(3-bromo-5-fluorophenoxy)naphthalene
CID 19764778
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-fluorophenoxy)benzoic acid?
The IUPAC name of 3-(3-bromo-5-fluorophenoxy)benzoic acid (CID 81332139) is 3-(3-bromo-5-fluorophenoxy)benzoic acid.
What is the SMILES notation for 3-(3-bromo-5-fluorophenoxy)benzoic acid?
The canonical SMILES for 3-(3-bromo-5-fluorophenoxy)benzoic acid is O=C(O)c1cccc(Oc2cc(F)cc(Br)c2)c1.
What is the InChIKey of 3-(3-bromo-5-fluorophenoxy)benzoic acid?
The InChIKey is FMGGVESYNHKYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFO3/c14-9-5-10(15)7-12(6-9)18-11-3-1-2-8(4-11)13(16)17/h1-7H,(H,16,17).
What are the key properties of 3-(3-bromo-5-fluorophenoxy)benzoic acid?
3-(3-bromo-5-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-(3-bromo-5-fluorophenoxy)benzoic acid is sourced from PubChem (CID 81332139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).