4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid

C21H23F2NO3 — CID 121447302

IUPAC4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccc(OC3CCC3)c2)cc1F
InChIInChI=1S/C21H23F2NO3/c1-24(10-4-9-20(25)26)21-18(22)12-15(13-19(21)23)14-5-2-8-17(11-14)27-16-6-3-7-16/h2,5,8,11-13,16H,3-4,6-7,9-10H2,1H3,(H,25,26)
InChIKeySAHWJJXBGOQYML-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.86
Rot. Bonds8

About 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447302) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447302
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccc(OC3CCC3)c2)cc1F
InChIInChI=1S/C21H23F2NO3/c1-24(10-4-9-20(25)26)21-18(22)12-15(13-19(21)23)14-5-2-8-17(11-14)27-16-6-3-7-16/h2,5,8,11-13,16H,3-4,6-7,9-10H2,1H3,(H,25,26)
InChIKeySAHWJJXBGOQYML-UHFFFAOYSA-N
XLogP4.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447302) is 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-c2cccc(OC3CCC3)c2)cc1F.
What is the InChIKey of 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is SAHWJJXBGOQYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-24(10-4-9-20(25)26)21-18(22)12-15(13-19(21)23)14-5-2-8-17(11-14)27-16-6-3-7-16/h2,5,8,11-13,16H,3-4,6-7,9-10H2,1H3,(H,25,26).
What are the key properties of 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 375.42 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclobutyloxyphenyl)-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).