4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid

C14H9BrF2O3 — CID 63461641

IUPAC4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
SMILESCc1ccc(Oc2c(F)cc(C(=O)O)cc2F)c(Br)c1
InChIInChI=1S/C14H9BrF2O3/c1-7-2-3-12(9(15)4-7)20-13-10(16)5-8(14(18)19)6-11(13)17/h2-6H,1H3,(H,18,19)
InChIKeyARSINGTXQHGSTA-UHFFFAOYSA-N
MW343.12 g/mol
LogP4.53
Rot. Bonds3

About 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid

4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid (PubChem CID 63461641) has the molecular formula C14H9BrF2O3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
PubChem CID63461641
Molecular FormulaC14H9BrF2O3
Molecular Weight343.12 g/mol
Exact Mass341.97
IUPAC Name4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid
SMILESCc1ccc(Oc2c(F)cc(C(=O)O)cc2F)c(Br)c1
InChIInChI=1S/C14H9BrF2O3/c1-7-2-3-12(9(15)4-7)20-13-10(16)5-8(14(18)19)6-11(13)17/h2-6H,1H3,(H,18,19)
InChIKeyARSINGTXQHGSTA-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]ethanone
CID 28602673
2-[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]ethanamine
CID 63801942
3-(2-bromo-4-methylphenoxy)benzoic acid
CID 63941894
N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552938
2-bromo-4-(2-bromo-4-methylphenoxy)-3-fluorobenzoic acid
CID 107540684
2-(2-bromo-4-methylphenoxy)-6-chloropyridine-4-carboxylic acid
CID 43343579
2-(2-bromo-4-methylphenoxy)-4-methylbenzoic acid
CID 63513152
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
4-(4-bromo-3,5-dimethylphenoxy)-3,5-difluorobenzoic acid
CID 107722947
5-amino-2-(2-bromo-4-methylphenoxy)benzoic acid
CID 54888290
3-fluoro-4-(2-methoxy-4-methylphenoxy)benzoic acid
CID 28604637
4-(2-bromo-5-methylanilino)-3,5-difluorobenzoic acid
CID 82757080

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid (CID 63461641) is 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid is Cc1ccc(Oc2c(F)cc(C(=O)O)cc2F)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid?
The InChIKey is ARSINGTXQHGSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2O3/c1-7-2-3-12(9(15)4-7)20-13-10(16)5-8(14(18)19)6-11(13)17/h2-6H,1H3,(H,18,19).
What are the key properties of 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid?
4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid has a molecular weight of 343.12 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenoxy)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63461641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).