(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid

C11H9F2NO3 — CID 82335518

IUPAC(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C11H9F2NO3/c1-6(5-9(15)16)11(17)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,17)(H,15,16)/b6-5+
InChIKeyDYWIEPLHAYRHGR-AATRIKPKSA-N
MW241.19 g/mol
LogP1.93
Rot. Bonds3

About (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid

(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid (PubChem CID 82335518) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid
PubChem CID82335518
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Name(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C11H9F2NO3/c1-6(5-9(15)16)11(17)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,17)(H,15,16)/b6-5+
InChIKeyDYWIEPLHAYRHGR-AATRIKPKSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2-fluoroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 7344015
(Z)-4-(2,6-dichloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 82335452
N'-(2,6-difluorophenyl)-N-methyloxamide
CID 47224850
(Z)-4-(2,6-difluoroanilino)-3-methylbut-2-enoic acid
CID 103236519
N'-(2,6-difluorophenyl)-N-(2,4,6-trimethylphenyl)oxamide
CID 108512223
N-(2,6-difluorophenyl)-N'-methoxyoxamide
CID 99636399
N'-(2,6-difluorophenyl)-N-(3-methylphenyl)oxamide
CID 108515662
4-(2-chloroanilino)-3-methyl-4-oxobut-2-enoic acid
CID 5056060
2-bromo-N-(2,6-difluorophenyl)-2-methylpropanamide
CID 82110411
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
1-(2,6-difluorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991420
1-(2,6-difluorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909916

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid (CID 82335518) is (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid is C/C(=C\C(=O)O)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is DYWIEPLHAYRHGR-AATRIKPKSA-N. The full InChI is InChI=1S/C11H9F2NO3/c1-6(5-9(15)16)11(17)14-10-7(12)3-2-4-8(10)13/h2-5H,1H3,(H,14,17)(H,15,16)/b6-5+.
What are the key properties of (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid?
(E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 241.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6-difluoroanilino)-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 82335518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).