2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid

C11H12ClFO3 — CID 114993360

IUPAC2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-3-11(2,10(14)15)16-9-5-4-7(13)6-8(9)12/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyPRTYRRXIGGJHCR-UHFFFAOYSA-N
MW246.66 g/mol
LogP3.11
Rot. Bonds4

About 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid

2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid (PubChem CID 114993360) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
PubChem CID114993360
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-3-11(2,10(14)15)16-9-5-4-7(13)6-8(9)12/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyPRTYRRXIGGJHCR-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methoxy-4-methylphenoxy)-2-methylbutanoic acid
CID 114990557
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599
[(2-chloro-4-fluorophenoxy)-diethoxymethyl]phosphonic acid
CID 173329413
2-(2-chlorophenoxy)-3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylpropanoic acid
CID 159661121
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
(2-chloro-4-fluorophenyl) propaneperoxoate
CID 174423371
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
2-(2-chloro-4-fluorophenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)acetamide
CID 64557969
2-[(2-chloro-5-fluorophenyl)methyl]-2-methylbutanoic acid
CID 102616919
2-(2-chloro-4-formylphenoxy)-2,4-dimethylpentanoic acid
CID 87406273
3-(2-chloro-4-fluorophenoxy)propanoic acid
CID 16778332
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid (CID 114993360) is 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid is CCC(C)(Oc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid?
The InChIKey is PRTYRRXIGGJHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-3-11(2,10(14)15)16-9-5-4-7(13)6-8(9)12/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid?
2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid has a molecular weight of 246.66 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-2-methylbutanoic acid is sourced from PubChem (CID 114993360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).