4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid

C11H11F2NO3 — CID 115164947

IUPAC4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-6(11(16)17)4-10(15)14-9-3-2-7(12)5-8(9)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyOKDDEZVEKIWDSB-UHFFFAOYSA-N
MW243.21 g/mol
LogP2.01
Rot. Bonds4

About 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid

4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid (PubChem CID 115164947) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
PubChem CID115164947
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-6(11(16)17)4-10(15)14-9-3-2-7(12)5-8(9)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyOKDDEZVEKIWDSB-UHFFFAOYSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
N-[4-(2,4-difluoroanilino)-4-oxobutan-2-yl]benzamide
CID 51195160
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631780
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353461
4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18592776
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
[2-(2,4-difluoroanilino)-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 2684101
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
N-(2,4-difluorophenyl)-3-imidazol-1-ylbutanamide
CID 46340029
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307348

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid (CID 115164947) is 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid is CC(CC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid?
The InChIKey is OKDDEZVEKIWDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-6(11(16)17)4-10(15)14-9-3-2-7(12)5-8(9)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid?
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid has a molecular weight of 243.21 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).