[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

C18H14F2N2O4 — CID 7569478

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESN#CCN(C(=O)COC(=O)c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H14F2N2O4/c19-18(20)26-15-8-6-13(7-9-15)17(24)25-12-16(23)22(11-10-21)14-4-2-1-3-5-14/h1-9,18H,11-12H2
InChIKeyBUXIBEDYROVSOE-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.00
Rot. Bonds7

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (PubChem CID 7569478) has the molecular formula C18H14F2N2O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
PubChem CID7569478
Molecular FormulaC18H14F2N2O4
Molecular Weight360.32 g/mol
Exact Mass360.09
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
SMILESN#CCN(C(=O)COC(=O)c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C18H14F2N2O4/c19-18(20)26-15-8-6-13(7-9-15)17(24)25-12-16(23)22(11-10-21)14-4-2-1-3-5-14/h1-9,18H,11-12H2
InChIKeyBUXIBEDYROVSOE-UHFFFAOYSA-N
XLogP3.00
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612560
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524791
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 7863913
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7234250
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838762
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8876211
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] pyridine-2-carboxylate
CID 7775974
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate (CID 7569478) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate is N#CCN(C(=O)COC(=O)c1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is BUXIBEDYROVSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4/c19-18(20)26-15-8-6-13(7-9-15)17(24)25-12-16(23)22(11-10-21)14-4-2-1-3-5-14/h1-9,18H,11-12H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 360.32 g/mol, XLogP of 3.00, 7 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] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 7569478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).