4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid

C12H12F2N2O2 — CID 81293903

IUPAC4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H12F2N2O2/c1-16(4-2-3-11(17)18)12-9(13)5-8(7-15)6-10(12)14/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyBSSDRFMLIFGSHJ-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.14
Rot. Bonds5

About 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid

4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid (PubChem CID 81293903) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid
PubChem CID81293903
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H12F2N2O2/c1-16(4-2-3-11(17)18)12-9(13)5-8(7-15)6-10(12)14/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyBSSDRFMLIFGSHJ-UHFFFAOYSA-N
XLogP2.14
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid?
The IUPAC name of 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid (CID 81293903) is 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid.
What is the SMILES notation for 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid?
The canonical SMILES for 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid is CN(CCCC(=O)O)c1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid?
The InChIKey is BSSDRFMLIFGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-16(4-2-3-11(17)18)12-9(13)5-8(7-15)6-10(12)14/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid?
4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid has a molecular weight of 254.24 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2,6-difluoro-N-methylanilino)butanoic acid is sourced from PubChem (CID 81293903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).