2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid

C11H12ClFO3 — CID 116688461

IUPAC2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-6(2)10(11(14)15)16-8-5-3-4-7(12)9(8)13/h3-6,10H,1-2H3,(H,14,15)
InChIKeyXUUHYUUEIJQVOC-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.97
Rot. Bonds4

About 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid

2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid (PubChem CID 116688461) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid
PubChem CID116688461
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid
SMILESCC(C)C(Oc1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-6(2)10(11(14)15)16-8-5-3-4-7(12)9(8)13/h3-6,10H,1-2H3,(H,14,15)
InChIKeyXUUHYUUEIJQVOC-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-chloro-2-fluorophenoxy)pentan-2-one
CID 116689446
2-(4-bromo-2,3-difluorophenoxy)-3-methylbutanoic acid
CID 138684171
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
CID 43079287
ethyl 2-(3-chloro-2-fluorophenoxy)-2-fluoroacetate
CID 116688472
2-(2-carbamoylphenoxy)-3-methylbutanoic acid
CID 18073009
2-(2-fluoro-3-methylphenoxy)propanoic acid
CID 107655000
2-(3-chloro-2-fluorophenoxy)-2,2-difluoroacetic acid
CID 116688443
3-(3-chloro-2-fluorophenoxy)-4,4,4-trifluorobutan-2-amine
CID 116688803
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
1-chloro-2-fluoro-3-methoxybenzene;methane
CID 142301090
2-(2,3-dichlorophenoxy)-2-fluoroacetic acid
CID 79356464
2-chloro-6-propan-2-yloxybenzoic acid
CID 28604889

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid?
The IUPAC name of 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid (CID 116688461) is 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid is CC(C)C(Oc1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid?
The InChIKey is XUUHYUUEIJQVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-6(2)10(11(14)15)16-8-5-3-4-7(12)9(8)13/h3-6,10H,1-2H3,(H,14,15).
What are the key properties of 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid?
2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid has a molecular weight of 246.66 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 116688461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).