2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid

C15H12BrFO3 — CID 21079732

IUPAC2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C15H12BrFO3/c1-9-2-3-10(5-15(18)19)4-14(9)20-13-7-11(16)6-12(17)8-13/h2-4,6-8H,5H2,1H3,(H,18,19)
InChIKeyLDJDCERFXATDLM-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.32
Rot. Bonds4

About 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid

2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid (PubChem CID 21079732) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid
PubChem CID21079732
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C15H12BrFO3/c1-9-2-3-10(5-15(18)19)4-14(9)20-13-7-11(16)6-12(17)8-13/h2-4,6-8H,5H2,1H3,(H,18,19)
InChIKeyLDJDCERFXATDLM-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]methanamine
CID 105407437
2-(3-bromo-5-fluorophenoxy)-5-methylbenzoic acid
CID 81331429
2-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]ethanamine
CID 81326331
3-bromo-5-(5-bromo-2-methylphenoxy)benzoic acid
CID 107286518
2-[4-(4-hydroxy-3,5-dimethylphenoxy)-3-methylphenyl]acetic acid
CID 123385522
1-[4-(3-bromo-5-fluorophenoxy)-3-methylphenyl]propan-2-amine
CID 81326022
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
2-[2-[(3-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460808
[2-(3-bromo-5-fluorophenoxy)phenyl]methanol
CID 81331819
[3-fluoro-5-(5-fluoro-2-methylphenoxy)phenyl]methanol
CID 106530242
2-(3-bromo-5-fluorophenoxy)-6-fluorobenzoic acid
CID 81326096
[2-(3-bromo-5-fluorophenoxy)-4-methylphenyl]methanamine
CID 81322221

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid (CID 21079732) is 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1Oc1cc(F)cc(Br)c1.
What is the InChIKey of 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid?
The InChIKey is LDJDCERFXATDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-9-2-3-10(5-15(18)19)4-14(9)20-13-7-11(16)6-12(17)8-13/h2-4,6-8H,5H2,1H3,(H,18,19).
What are the key properties of 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid?
2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid has a molecular weight of 339.16 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-5-fluorophenoxy)-4-methylphenyl]acetic acid is sourced from PubChem (CID 21079732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).