ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate

C11H10F2N2O3 — CID 161439798

IUPACethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate
SMILESCCOC(=O)N(C)Oc1cc(F)c(C#N)cc1F
InChIInChI=1S/C11H10F2N2O3/c1-3-17-11(16)15(2)18-10-5-8(12)7(6-14)4-9(10)13/h4-5H,3H2,1-2H3
InChIKeyVZCUQLQSNPRMHN-UHFFFAOYSA-N
MW256.21 g/mol
LogP2.22
Rot. Bonds3

About ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate

ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate (PubChem CID 161439798) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate
PubChem CID161439798
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Nameethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate
SMILESCCOC(=O)N(C)Oc1cc(F)c(C#N)cc1F
InChIInChI=1S/C11H10F2N2O3/c1-3-17-11(16)15(2)18-10-5-8(12)7(6-14)4-9(10)13/h4-5H,3H2,1-2H3
InChIKeyVZCUQLQSNPRMHN-UHFFFAOYSA-N
XLogP2.22
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
CID 119088945
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
CID 169035978
ethyl 2-[2-(chloromethyl)-4-cyano-5-fluorophenyl]acetate
CID 134632088
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 4-(2-cyano-4,5-difluorophenyl)but-3-ynoate
CID 170471655
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
ethyl 2-[4-cyano-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653797
ethyl 2-[5-cyano-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 134653787

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate?
The IUPAC name of ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate (CID 161439798) is ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate.
What is the SMILES notation for ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate?
The canonical SMILES for ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate is CCOC(=O)N(C)Oc1cc(F)c(C#N)cc1F.
What is the InChIKey of ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate?
The InChIKey is VZCUQLQSNPRMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c1-3-17-11(16)15(2)18-10-5-8(12)7(6-14)4-9(10)13/h4-5H,3H2,1-2H3.
What are the key properties of ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate?
ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate has a molecular weight of 256.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate is sourced from PubChem (CID 161439798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).