3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid

C11H11ClF2O2 — CID 117374834

IUPAC3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(F)c(F)c1Cl
InChIInChI=1S/C11H11ClF2O2/c1-11(2,5-8(15)16)6-3-4-7(13)10(14)9(6)12/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyQACUKEQUEOEZNO-UHFFFAOYSA-N
MW248.66 g/mol
LogP3.37
Rot. Bonds3

About 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid

3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid (PubChem CID 117374834) has the molecular formula C11H11ClF2O2 and a molecular weight of 248.66 g/mol. Its IUPAC name is 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
PubChem CID117374834
Molecular FormulaC11H11ClF2O2
Molecular Weight248.66 g/mol
Exact Mass248.04
IUPAC Name3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(F)c(F)c1Cl
InChIInChI=1S/C11H11ClF2O2/c1-11(2,5-8(15)16)6-3-4-7(13)10(14)9(6)12/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyQACUKEQUEOEZNO-UHFFFAOYSA-N
XLogP3.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.66
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398939
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(4-chloro-2,3,5,6-tetrafluorophenyl)-3-methylbutanoic acid
CID 115113034
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117344424
3-[2-hydroxy-4-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117409702
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764
3-(3-fluoro-2-methylsulfonylphenyl)-3-methylbutanoic acid
CID 117438209

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid (CID 117374834) is 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc(F)c(F)c1Cl.
What is the InChIKey of 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid?
The InChIKey is QACUKEQUEOEZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2O2/c1-11(2,5-8(15)16)6-3-4-7(13)10(14)9(6)12/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid?
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid has a molecular weight of 248.66 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117374834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).