3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid

C13H16F2O3 — CID 117398939

IUPAC3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
SMILESCOCc1c(F)ccc(C(C)(C)CC(=O)O)c1F
InChIInChI=1S/C13H16F2O3/c1-13(2,6-11(16)17)9-4-5-10(14)8(7-18-3)12(9)15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyZCKPLWLDVGOJJJ-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.86
Rot. Bonds5

About 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid

3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid (PubChem CID 117398939) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
PubChem CID117398939
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
SMILESCOCc1c(F)ccc(C(C)(C)CC(=O)O)c1F
InChIInChI=1S/C13H16F2O3/c1-13(2,6-11(16)17)9-4-5-10(14)8(7-18-3)12(9)15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyZCKPLWLDVGOJJJ-UHFFFAOYSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398938
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
3-(2-fluoro-3,4-dihydroxyphenyl)-3-methylbutanoic acid
CID 117328479
3-(2-fluoro-3-methylphenyl)-3-methylbutanoic acid
CID 117300324
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-(2-fluoro-3,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117393930
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(4-fluoro-1-benzofuran-5-yl)-3-methylbutanoic acid
CID 117344424
3-(2,6-difluoro-3-hydroxyphenyl)-3-methylbutanoic acid
CID 117332086
3-(4-fluoro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117352764

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid (CID 117398939) is 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid is COCc1c(F)ccc(C(C)(C)CC(=O)O)c1F.
What is the InChIKey of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is ZCKPLWLDVGOJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-13(2,6-11(16)17)9-4-5-10(14)8(7-18-3)12(9)15/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid?
3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid has a molecular weight of 258.26 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117398939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).