[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate

C18H15FN2O4 — CID 8509401

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c(F)c1
InChIInChI=1S/C18H15FN2O4/c1-24-14-7-8-15(16(19)11-14)18(23)25-12-17(22)21(10-9-20)13-5-3-2-4-6-13/h2-8,11H,10,12H2,1H3
InChIKeySDVHJSXTPJARHM-UHFFFAOYSA-N
MW342.33 g/mol
LogP2.55
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate (PubChem CID 8509401) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
PubChem CID8509401
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c(F)c1
InChIInChI=1S/C18H15FN2O4/c1-24-14-7-8-15(16(19)11-14)18(23)25-12-17(22)21(10-9-20)13-5-3-2-4-6-13/h2-8,11H,10,12H2,1H3
InChIKeySDVHJSXTPJARHM-UHFFFAOYSA-N
XLogP2.55
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509415
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543094
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
[2-(N-ethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531067
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867425
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate (CID 8509401) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N(CC#N)c2ccccc2)c(F)c1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
The InChIKey is SDVHJSXTPJARHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-24-14-7-8-15(16(19)11-14)18(23)25-12-17(22)21(10-9-20)13-5-3-2-4-6-13/h2-8,11H,10,12H2,1H3.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate has a molecular weight of 342.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8509401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).