2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid

C13H7BrF2O3 — CID 81326096

IUPAC2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C13H7BrF2O3/c14-7-4-8(15)6-9(5-7)19-11-3-1-2-10(16)12(11)13(17)18/h1-6H,(H,17,18)
InChIKeyCNDKCOFGEOQAOA-UHFFFAOYSA-N
MW329.10 g/mol
LogP4.22
Rot. Bonds3

About 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid

2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid (PubChem CID 81326096) has the molecular formula C13H7BrF2O3 and a molecular weight of 329.10 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
PubChem CID81326096
Molecular FormulaC13H7BrF2O3
Molecular Weight329.10 g/mol
Exact Mass327.95
IUPAC Name2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
SMILESO=C(O)c1c(F)cccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C13H7BrF2O3/c14-7-4-8(15)6-9(5-7)19-11-3-1-2-10(16)12(11)13(17)18/h1-6H,(H,17,18)
InChIKeyCNDKCOFGEOQAOA-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-6-(3,5-difluorophenoxy)benzoic acid
CID 114888676
1-[2-(3,5-difluorophenoxy)-6-fluorophenyl]ethanone
CID 62785607
2-(3,4-difluorophenoxy)-6-fluorobenzoic acid
CID 79510931
2-(2,4-dibromophenoxy)-6-fluorobenzoic acid
CID 79511667
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
3-(3-bromo-5-fluorophenoxy)benzoic acid
CID 81332139
2-(3-bromo-5-fluorophenoxy)benzamide
CID 81331712
2-amino-3-(3-bromo-5-fluorophenoxy)benzamide
CID 113333380
2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
CID 81331429
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
2-[(3,5-dibromo-2-pyridinyl)oxy]-6-fluorobenzoic acid
CID 107016399

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid?
The IUPAC name of 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid (CID 81326096) is 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid?
The canonical SMILES for 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid is O=C(O)c1c(F)cccc1Oc1cc(F)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid?
The InChIKey is CNDKCOFGEOQAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2O3/c14-7-4-8(15)6-9(5-7)19-11-3-1-2-10(16)12(11)13(17)18/h1-6H,(H,17,18).
What are the key properties of 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid?
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid has a molecular weight of 329.10 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid is sourced from PubChem (CID 81326096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).