2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid

C12H13BrClFO3 — CID 134588127

IUPAC2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1c(C(C)C(=O)O)cc(Cl)c(F)c1Br
InChIInChI=1S/C12H13BrClFO3/c1-5(2)18-11-7(6(3)12(16)17)4-8(14)10(15)9(11)13/h4-6H,1-3H3,(H,16,17)
InChIKeyUAUHUJOCZDVIAN-UHFFFAOYSA-N
MW339.59 g/mol
LogP4.22
Rot. Bonds4

About 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid

2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid (PubChem CID 134588127) has the molecular formula C12H13BrClFO3 and a molecular weight of 339.59 g/mol. Its IUPAC name is 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid
PubChem CID134588127
Molecular FormulaC12H13BrClFO3
Molecular Weight339.59 g/mol
Exact Mass337.97
IUPAC Name2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid
SMILESCC(C)Oc1c(C(C)C(=O)O)cc(Cl)c(F)c1Br
InChIInChI=1S/C12H13BrClFO3/c1-5(2)18-11-7(6(3)12(16)17)4-8(14)10(15)9(11)13/h4-6H,1-3H3,(H,16,17)
InChIKeyUAUHUJOCZDVIAN-UHFFFAOYSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid?
The IUPAC name of 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid (CID 134588127) is 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid.
What is the SMILES notation for 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid?
The canonical SMILES for 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid is CC(C)Oc1c(C(C)C(=O)O)cc(Cl)c(F)c1Br.
What is the InChIKey of 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid?
The InChIKey is UAUHUJOCZDVIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClFO3/c1-5(2)18-11-7(6(3)12(16)17)4-8(14)10(15)9(11)13/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid?
2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid has a molecular weight of 339.59 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chloro-4-fluoro-2-propan-2-yloxyphenyl)propanoic acid is sourced from PubChem (CID 134588127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).