[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate

C17H12F2N2O3 — CID 7604295

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H12F2N2O3/c18-12-3-6-14(15(19)9-12)17(23)24-10-16(22)21-13-4-1-11(2-5-13)7-8-20/h1-6,9H,7,10H2,(H,21,22)
InChIKeyIYHZQKXMMDRAQD-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.83
Rot. Bonds5

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 7604295) has the molecular formula C17H12F2N2O3 and a molecular weight of 330.29 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID7604295
Molecular FormulaC17H12F2N2O3
Molecular Weight330.29 g/mol
Exact Mass330.08
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H12F2N2O3/c18-12-3-6-14(15(19)9-12)17(23)24-10-16(22)21-13-4-1-11(2-5-13)7-8-20/h1-6,9H,7,10H2,(H,21,22)
InChIKeyIYHZQKXMMDRAQD-UHFFFAOYSA-N
XLogP2.83
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-(4-fluoroanilino)-2-oxoethyl] 4-cyano-2-fluorobenzoate
CID 126208095
[2-oxo-2-(4-phenoxyanilino)ethyl] 2,4-difluorobenzoate
CID 7951628
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349892
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555202
[2-(4-ethylanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7887494
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 8872111
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate (CID 7604295) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate is N#CCc1ccc(NC(=O)COC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is IYHZQKXMMDRAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3/c18-12-3-6-14(15(19)9-12)17(23)24-10-16(22)21-13-4-1-11(2-5-13)7-8-20/h1-6,9H,7,10H2,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 330.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 7604295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).