2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid

C13H14F2N2O2 — CID 81293309

IUPAC2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1c(F)cc(C#N)cc1F)C(=O)O
InChIInChI=1S/C13H14F2N2O2/c1-3-13(4-2,12(18)19)17-11-9(14)5-8(7-16)6-10(11)15/h5-6,17H,3-4H2,1-2H3,(H,18,19)
InChIKeySLXVDLCPDRTWGL-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.89
Rot. Bonds5

About 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid

2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid (PubChem CID 81293309) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid
PubChem CID81293309
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid
SMILESCCC(CC)(Nc1c(F)cc(C#N)cc1F)C(=O)O
InChIInChI=1S/C13H14F2N2O2/c1-3-13(4-2,12(18)19)17-11-9(14)5-8(7-16)6-10(11)15/h5-6,17H,3-4H2,1-2H3,(H,18,19)
InChIKeySLXVDLCPDRTWGL-UHFFFAOYSA-N
XLogP2.89
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid?
The IUPAC name of 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid (CID 81293309) is 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid is CCC(CC)(Nc1c(F)cc(C#N)cc1F)C(=O)O.
What is the InChIKey of 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid?
The InChIKey is SLXVDLCPDRTWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c1-3-13(4-2,12(18)19)17-11-9(14)5-8(7-16)6-10(11)15/h5-6,17H,3-4H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid?
2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2,6-difluoroanilino)-2-ethylbutanoic acid is sourced from PubChem (CID 81293309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).