[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate

C18H15FN2O3 — CID 126215267

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1C
InChIInChI=1S/C18H15FN2O3/c1-11-3-5-14(7-12(11)2)21-17(22)10-24-18(23)15-6-4-13(9-20)8-16(15)19/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyFFWYUBMMAUPFDI-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.11
Rot. Bonds4

About [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate (PubChem CID 126215267) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
PubChem CID126215267
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1C
InChIInChI=1S/C18H15FN2O3/c1-11-3-5-14(7-12(11)2)21-17(22)10-24-18(23)15-6-4-13(9-20)8-16(15)19/h3-8H,10H2,1-2H3,(H,21,22)
InChIKeyFFWYUBMMAUPFDI-UHFFFAOYSA-N
XLogP3.11
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126208095
[2-(3,4-dimethylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619845
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7798138
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-(4-cyanoanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2572483
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 23933463
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate (CID 126215267) is [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
The InChIKey is FFWYUBMMAUPFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-11-3-5-14(7-12(11)2)21-17(22)10-24-18(23)15-6-4-13(9-20)8-16(15)19/h3-8H,10H2,1-2H3,(H,21,22).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate has a molecular weight of 326.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate is sourced from PubChem (CID 126215267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).