3-(2,4-difluoro-N-methylanilino)butanoic acid

C11H13F2NO2 — CID 82115485

IUPAC3-(2,4-difluoro-N-methylanilino)butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-7(5-11(15)16)14(2)10-4-3-8(12)6-9(10)13/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyUAFWPZPKMYEVAN-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.26
Rot. Bonds4

About 3-(2,4-difluoro-N-methylanilino)butanoic acid

3-(2,4-difluoro-N-methylanilino)butanoic acid (PubChem CID 82115485) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 3-(2,4-difluoro-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name3-(2,4-difluoro-N-methylanilino)butanoic acid
PubChem CID82115485
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name3-(2,4-difluoro-N-methylanilino)butanoic acid
SMILESCC(CC(=O)O)N(C)c1ccc(F)cc1F
InChIInChI=1S/C11H13F2NO2/c1-7(5-11(15)16)14(2)10-4-3-8(12)6-9(10)13/h3-4,6-7H,5H2,1-2H3,(H,15,16)
InChIKeyUAFWPZPKMYEVAN-UHFFFAOYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-N-methylanilino)butanoic acid?
The IUPAC name of 3-(2,4-difluoro-N-methylanilino)butanoic acid (CID 82115485) is 3-(2,4-difluoro-N-methylanilino)butanoic acid.
What is the SMILES notation for 3-(2,4-difluoro-N-methylanilino)butanoic acid?
The canonical SMILES for 3-(2,4-difluoro-N-methylanilino)butanoic acid is CC(CC(=O)O)N(C)c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluoro-N-methylanilino)butanoic acid?
The InChIKey is UAFWPZPKMYEVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-7(5-11(15)16)14(2)10-4-3-8(12)6-9(10)13/h3-4,6-7H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,4-difluoro-N-methylanilino)butanoic acid?
3-(2,4-difluoro-N-methylanilino)butanoic acid has a molecular weight of 229.23 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-N-methylanilino)butanoic acid is sourced from PubChem (CID 82115485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).