2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid

C11H11BrF2O3 — CID 138684171

IUPAC2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(Br)c(F)c1F)C(=O)O
InChIInChI=1S/C11H11BrF2O3/c1-5(2)10(11(15)16)17-7-4-3-6(12)8(13)9(7)14/h3-5,10H,1-2H3,(H,15,16)
InChIKeyGTQDODNKSBYQSO-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.22
Rot. Bonds4

About 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid

2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid (PubChem CID 138684171) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid
PubChem CID138684171
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Name2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1ccc(Br)c(F)c1F)C(=O)O
InChIInChI=1S/C11H11BrF2O3/c1-5(2)10(11(15)16)17-7-4-3-6(12)8(13)9(7)14/h3-5,10H,1-2H3,(H,15,16)
InChIKeyGTQDODNKSBYQSO-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.22
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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Related Compounds

2-(4-bromo-2,3-dimethylphenoxy)-3-methylbutanoic acid
CID 20992200
1-bromo-2,3-difluoro-4-propan-2-yloxybenzene
CID 125116613
2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid
CID 116688461
2-(5-bromo-2-methylphenoxy)-3-methylbutanoic acid
CID 107283135
6-bromo-2-fluoro-3-propan-2-yloxyphenol
CID 146035495
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287
1-(3-bromo-2,6-difluorophenyl)-2-methoxy-3-methylbutan-1-one
CID 106941861
2-(4-bromo-2,3-difluorophenyl)-2-hydroxyacetic acid
CID 117420924
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
1-bromo-2-chloro-3-fluoro-4-propan-2-yloxybenzene
CID 164894461
3-(4-bromo-3-fluoro-2-methoxyphenyl)-2-methylpropanoic acid
CID 117470123
1-bromo-2-fluoro-4-methoxy-3-propan-2-yloxybenzene
CID 125116564

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid (CID 138684171) is 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid is CC(C)C(Oc1ccc(Br)c(F)c1F)C(=O)O.
What is the InChIKey of 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid?
The InChIKey is GTQDODNKSBYQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-5(2)10(11(15)16)17-7-4-3-6(12)8(13)9(7)14/h3-5,10H,1-2H3,(H,15,16).
What are the key properties of 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid?
2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid has a molecular weight of 309.11 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 138684171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).