4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H10Cl2FNO3 — CID 83076789

IUPAC4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H10Cl2FNO3/c1-5(6(2)12(18)19)11(17)16-10-8(13)3-7(15)4-9(10)14/h3-4H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBYYPRBKGPCWHQI-UHFFFAOYSA-N
MW306.12 g/mol
LogP3.49
Rot. Bonds3

About 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 83076789) has the molecular formula C12H10Cl2FNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID83076789
Molecular FormulaC12H10Cl2FNO3
Molecular Weight306.12 g/mol
Exact Mass305.00
IUPAC Name4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1c(Cl)cc(F)cc1Cl
InChIInChI=1S/C12H10Cl2FNO3/c1-5(6(2)12(18)19)11(17)16-10-8(13)3-7(15)4-9(10)14/h3-4H,1-2H3,(H,16,17)(H,18,19)
InChIKeyBYYPRBKGPCWHQI-UHFFFAOYSA-N
XLogP3.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 53.49
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-(2,6-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77067975
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
2-chloro-N-(2,6-dichloro-4-fluorophenyl)propanamide
CID 83078635
(Z)-4-(2,5-difluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169446
1-(2,6-dichloro-4-fluorophenyl)-3-propan-2-ylurea
CID 116657360
2-[2-(2,6-dichloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570285
N-(2,6-dichloro-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605640
3-chloro-N-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 83079158
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
N-(2,6-dichloro-4-fluorophenyl)-2-(ethylamino)acetamide
CID 83078558
N-(2,6-dichloro-4-fluorophenyl)cyclopropanecarboxamide
CID 82889777
ethyl 2-(2-chloro-4,6-difluoroanilino)-2-oxoacetate
CID 83087259

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 83076789) is 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1c(Cl)cc(F)cc1Cl.
What is the InChIKey of 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is BYYPRBKGPCWHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2FNO3/c1-5(6(2)12(18)19)11(17)16-10-8(13)3-7(15)4-9(10)14/h3-4H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 306.12 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichloro-4-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 83076789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).