3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid

C13H16F2O3 — CID 117398938

IUPAC3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
SMILESCOCc1cc(F)c(F)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H16F2O3/c1-13(2,6-11(16)17)9-4-8(7-18-3)5-10(14)12(9)15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyHXEMOPXMBGNLCZ-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.86
Rot. Bonds5

About 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid

3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid (PubChem CID 117398938) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
PubChem CID117398938
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Name3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid
SMILESCOCc1cc(F)c(F)c(C(C)(C)CC(=O)O)c1
InChIInChI=1S/C13H16F2O3/c1-13(2,6-11(16)17)9-4-8(7-18-3)5-10(14)12(9)15/h4-5H,6-7H2,1-3H3,(H,16,17)
InChIKeyHXEMOPXMBGNLCZ-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-[2,4-difluoro-3-(methoxymethyl)phenyl]-3-methylbutanoic acid
CID 117398939
3-methyl-3-(3,4,5-trifluoro-2-methoxyphenyl)butanoic acid
CID 117409697
3-[2,3-difluoro-5-(1-fluoroethyl)phenyl]-3-methylbutanoic acid
CID 117404445
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene
CID 146424482
3-(3-bromo-2-fluoro-5-methylphenyl)-3-methylbutanoic acid
CID 117466906
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(3,5-difluoro-2-hydroxyphenyl)-3-methylbutanoic acid
CID 117332087
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834
5-(1-carboxy-2-methylpropan-2-yl)-2,3-difluorobenzoic acid
CID 117398703
3-(5-ethyl-2,3-dimethoxyphenyl)-3-methylbutanoic acid
CID 117419962
3-(2-bromo-3-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466912

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid (CID 117398938) is 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid is COCc1cc(F)c(F)c(C(C)(C)CC(=O)O)c1.
What is the InChIKey of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid?
The InChIKey is HXEMOPXMBGNLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-13(2,6-11(16)17)9-4-8(7-18-3)5-10(14)12(9)15/h4-5H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid?
3-[2,3-difluoro-5-(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-[2,3-difluoro-5-(methoxymethyl)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117398938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).