4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid

C15H11BrF2O3 — CID 107722947

IUPAC4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
SMILESCc1cc(Oc2c(F)cc(C(=O)O)cc2F)cc(C)c1Br
InChIInChI=1S/C15H11BrF2O3/c1-7-3-10(4-8(2)13(7)16)21-14-11(17)5-9(15(19)20)6-12(14)18/h3-6H,1-2H3,(H,19,20)
InChIKeyHAOXCXRIICBFHX-UHFFFAOYSA-N
MW357.15 g/mol
LogP4.83
Rot. Bonds3

About 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid

4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid (PubChem CID 107722947) has the molecular formula C15H11BrF2O3 and a molecular weight of 357.15 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
PubChem CID107722947
Molecular FormulaC15H11BrF2O3
Molecular Weight357.15 g/mol
Exact Mass355.99
IUPAC Name4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
SMILESCc1cc(Oc2c(F)cc(C(=O)O)cc2F)cc(C)c1Br
InChIInChI=1S/C15H11BrF2O3/c1-7-3-10(4-8(2)13(7)16)21-14-11(17)5-9(15(19)20)6-12(14)18/h3-6H,1-2H3,(H,19,20)
InChIKeyHAOXCXRIICBFHX-UHFFFAOYSA-N
XLogP4.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-bromo-3,5-dimethylphenoxy)-3-fluorophenyl]ethanone
CID 107724721
4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
CID 63461641
3,5-difluoro-4-(4-propan-2-ylphenoxy)benzoic acid
CID 63460686
4-acetyloxy-3,5-difluorobenzoic acid
CID 139998591
4-(4-bromo-3,5-dimethylphenoxy)-3-chlorobenzoic acid
CID 107724901
2-amino-5-(4-bromo-3,5-dimethylphenoxy)-3-methylbenzoic acid
CID 107722649
3,5-difluoro-4-[3-(hydroxymethyl)phenoxy]benzoic acid
CID 63183962
4-(4-bromo-3,5-dimethylphenoxy)thiophene-2-carboxylic acid
CID 107724907
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3,5-difluoro-4-(trifluoromethoxy)benzoic acid
CID 56973642
4-[4-(cyanomethyl)phenoxy]-3,5-difluorobenzoic acid
CID 63077037
4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
CID 63076520

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid (CID 107722947) is 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid is Cc1cc(Oc2c(F)cc(C(=O)O)cc2F)cc(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid?
The InChIKey is HAOXCXRIICBFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2O3/c1-7-3-10(4-8(2)13(7)16)21-14-11(17)5-9(15(19)20)6-12(14)18/h3-6H,1-2H3,(H,19,20).
What are the key properties of 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid?
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid has a molecular weight of 357.15 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid is sourced from PubChem (CID 107722947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).