3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid

C13H16F2O4 — CID 117437977

IUPAC3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCOc1c(F)cc(F)c(OC)c1C(C)(C)CC(=O)O
InChIInChI=1S/C13H16F2O4/c1-13(2,6-9(16)17)10-11(18-3)7(14)5-8(15)12(10)19-4/h5H,6H2,1-4H3,(H,16,17)
InChIKeyUDGTZRRXBUYFKJ-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.73
Rot. Bonds5

About 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid

3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid (PubChem CID 117437977) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
PubChem CID117437977
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
SMILESCOc1c(F)cc(F)c(OC)c1C(C)(C)CC(=O)O
InChIInChI=1S/C13H16F2O4/c1-13(2,6-9(16)17)10-11(18-3)7(14)5-8(15)12(10)19-4/h5H,6H2,1-4H3,(H,16,17)
InChIKeyUDGTZRRXBUYFKJ-UHFFFAOYSA-N
XLogP2.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-3-fluoro-5-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117443317
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-(2-fluoro-6-methoxyphenyl)-3-methylbutanoic acid
CID 117325215
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-(4-fluoro-2-hydroxy-6-methoxyphenyl)-3-methylbutanoic acid
CID 117357340
3-methyl-3-(2,4,5-trifluorophenyl)butanoic acid
CID 103304887
3-methyl-3-(2,3,4,5,6-pentafluorophenyl)butanoic acid
CID 117423816
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-3-methylbutanoic acid
CID 117433778
3-(2,7-dimethoxynaphthalen-1-yl)-3-methylbutanoic acid
CID 117465791
2-(4,6-difluoro-2,3-dimethoxyphenyl)-2-methylpropan-1-ol
CID 117367449
3-(6-bromo-4-fluoro-2,3-dihydroxyphenyl)-3-methylbutanoic acid
CID 117492121

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid (CID 117437977) is 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid is COc1c(F)cc(F)c(OC)c1C(C)(C)CC(=O)O.
What is the InChIKey of 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid?
The InChIKey is UDGTZRRXBUYFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-13(2,6-9(16)17)10-11(18-3)7(14)5-8(15)12(10)19-4/h5H,6H2,1-4H3,(H,16,17).
What are the key properties of 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid?
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid has a molecular weight of 274.26 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117437977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).