2-bromo-6-(3,5-difluorophenoxy)benzoic acid

C13H7BrF2O3 — CID 114888676

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

About 2-bromo-6-(3,5-difluorophenoxy)benzoic acid

2-bromo-6-(3,5-difluorophenoxy)benzoic acid (PubChem CID 114888676) has the molecular formula C13H7BrF2O3 and a molecular weight of 329.10 g/mol. Its IUPAC name is 2-bromo-6-(3,5-difluorophenoxy)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(3,5-difluorophenoxy)benzoic acid
PubChem CID114888676
Molecular FormulaC13H7BrF2O3
Molecular Weight329.10 g/mol
Exact Mass327.95
IUPAC Name2-bromo-6-(3,5-difluorophenoxy)benzoic acid
SMILESO=C(O)c1c(Br)cccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H7BrF2O3/c14-10-2-1-3-11(12(10)13(17)18)19-9-5-7(15)4-8(16)6-9/h1-6H,(H,17,18)
InChIKeyYRVBTISABGNMGL-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-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
2-bromo-6-(3-chloro-4-fluorophenoxy)benzoic acid
CID 114888683
2-bromo-6-(3-chloro-2-fluorophenoxy)benzoic acid
CID 114888729
1-[2-(3,5-difluorophenoxy)-6-fluorophenyl]ethanone
CID 62785607
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536
2-bromo-6-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107661502
2-bromo-6-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 114888730
2-bromo-6-[4-(2-methoxyethyl)phenoxy]benzoic acid
CID 114888627
2-bromo-6-(4-chloro-2,6-dimethylphenoxy)benzoic acid
CID 114888598
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
3-(2-bromophenoxy)-5-fluorobenzaldehyde
CID 106529469
2-bromo-6-(4-fluorophenoxy)benzenecarbothioamide
CID 114882853

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3,5-difluorophenoxy)benzoic acid?
The IUPAC name of 2-bromo-6-(3,5-difluorophenoxy)benzoic acid (CID 114888676) is 2-bromo-6-(3,5-difluorophenoxy)benzoic acid.
What is the SMILES notation for 2-bromo-6-(3,5-difluorophenoxy)benzoic acid?
The canonical SMILES for 2-bromo-6-(3,5-difluorophenoxy)benzoic acid is O=C(O)c1c(Br)cccc1Oc1cc(F)cc(F)c1.
What is the InChIKey of 2-bromo-6-(3,5-difluorophenoxy)benzoic acid?
The InChIKey is YRVBTISABGNMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2O3/c14-10-2-1-3-11(12(10)13(17)18)19-9-5-7(15)4-8(16)6-9/h1-6H,(H,17,18).
What are the key properties of 2-bromo-6-(3,5-difluorophenoxy)benzoic acid?
2-bromo-6-(3,5-difluorophenoxy)benzoic 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-bromo-6-(3,5-difluorophenoxy)benzoic acid is sourced from PubChem (CID 114888676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).