[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

C13H12F2N2O4 — CID 7609118

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESN#CCCNC(=O)COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H12F2N2O4/c14-13(15)21-10-5-2-1-4-9(10)12(19)20-8-11(18)17-7-3-6-16/h1-2,4-5,13H,3,7-8H2,(H,17,18)
InChIKeyBMRLLKWFBYRJBJ-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.47
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (PubChem CID 7609118) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.24 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
PubChem CID7609118
Molecular FormulaC13H12F2N2O4
Molecular Weight298.24 g/mol
Exact Mass298.08
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
SMILESN#CCCNC(=O)COC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C13H12F2N2O4/c14-13(15)21-10-5-2-1-4-9(10)12(19)20-8-11(18)17-7-3-6-16/h1-2,4-5,13H,3,7-8H2,(H,17,18)
InChIKeyBMRLLKWFBYRJBJ-UHFFFAOYSA-N
XLogP1.47
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327251
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609921
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691757
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609690
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691716
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-(difluoromethoxy)benzoate
CID 8539985
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 8764105
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 8581015
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 18078024
[2-(3-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691652
methyl 2-(2-cyanoethyl)-3-(difluoromethoxy)benzoate
CID 134649360
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321955

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate (CID 7609118) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is N#CCCNC(=O)COC(=O)c1ccccc1OC(F)F.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
The InChIKey is BMRLLKWFBYRJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c14-13(15)21-10-5-2-1-4-9(10)12(19)20-8-11(18)17-7-3-6-16/h1-2,4-5,13H,3,7-8H2,(H,17,18).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate has a molecular weight of 298.24 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 7609118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).