(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H11F2NO3 — CID 55169446

IUPAC(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H11F2NO3/c1-6(7(2)12(17)18)11(16)15-10-5-8(13)3-4-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/b7-6-
InChIKeyXLSCUEINJQVCNH-SREVYHEPSA-N
MW255.22 g/mol
LogP2.32
Rot. Bonds3

About (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55169446) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55169446
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C12H11F2NO3/c1-6(7(2)12(17)18)11(16)15-10-5-8(13)3-4-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/b7-6-
InChIKeyXLSCUEINJQVCNH-SREVYHEPSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.32
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

4-(5-bromo-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991537
4-(4-fluoro-2-methoxycarbonylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993126
N-(2,5-difluorophenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108532429
3-(2,5-difluorophenyl)-1,1-dimethylurea
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N'-tert-butyl-N-(2,5-difluorophenyl)oxamide
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N'-(2,5-difluorophenyl)-N-(3,5-dimethylphenyl)oxamide
CID 44998495
1-(2,5-difluorophenyl)-3-prop-1-en-2-ylurea
CID 108910441
N'-(5-chloro-2-methylphenyl)-N-(2,5-difluorophenyl)oxamide
CID 108511873
N-(2,5-difluorophenyl)-N'-(1-phenylethyl)oxamide
CID 44998519
2-(5-chloro-2-fluoroanilino)-2-oxoacetic acid
CID 43444985
N'-(2,5-difluorophenyl)-N-(4-iodophenyl)oxamide
CID 108532053
cis-(1S,2R)-N-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxamide
CID 841868

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55169446) is (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is XLSCUEINJQVCNH-SREVYHEPSA-N. The full InChI is InChI=1S/C12H11F2NO3/c1-6(7(2)12(17)18)11(16)15-10-5-8(13)3-4-9(10)14/h3-5H,1-2H3,(H,15,16)(H,17,18)/b7-6-.
What are the key properties of (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 255.22 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).