4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid

C13H15F3O4 — CID 117471835

IUPAC4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1ccc(C(F)(F)F)c(CCCC(=O)O)c1OC
InChIInChI=1S/C13H15F3O4/c1-19-10-7-6-9(13(14,15)16)8(12(10)20-2)4-3-5-11(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyLCHKNWIHBNGARO-UHFFFAOYSA-N
MW292.25 g/mol
LogP3.13
Rot. Bonds6

About 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid

4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117471835) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117471835
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1ccc(C(F)(F)F)c(CCCC(=O)O)c1OC
InChIInChI=1S/C13H15F3O4/c1-19-10-7-6-9(13(14,15)16)8(12(10)20-2)4-3-5-11(17)18/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyLCHKNWIHBNGARO-UHFFFAOYSA-N
XLogP3.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4-difluoro-4-(4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 116838454
4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
3-(6-hydroxy-2,3-dimethoxyphenyl)propanoic acid
CID 117325049
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid
CID 117470024
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol
CID 117412088
4-(2-chloro-3,4-dimethoxy-6-methylphenyl)butanoic acid
CID 117434529
2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
CID 117447457
methyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 162581639
[2-bromo-6-methoxy-3-(trifluoromethyl)phenyl]methanamine
CID 171019511

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid (CID 117471835) is 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid is COc1ccc(C(F)(F)F)c(CCCC(=O)O)c1OC.
What is the InChIKey of 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is LCHKNWIHBNGARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-19-10-7-6-9(13(14,15)16)8(12(10)20-2)4-3-5-11(17)18/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid?
4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 292.25 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117471835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).