ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate

C11H13FN2O2 — CID 5333544

IUPACethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(\C)c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O2/c1-3-16-11(15)14-13-8(2)9-4-6-10(12)7-5-9/h4-7H,3H2,1-2H3,(H,14,15)/b13-8+
InChIKeyJONQCWKGOXQLAV-MDWZMJQESA-N
MW224.23 g/mol
LogP2.30
Rot. Bonds3

About ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate

ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate (PubChem CID 5333544) has the molecular formula C11H13FN2O2 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate
PubChem CID5333544
Molecular FormulaC11H13FN2O2
Molecular Weight224.23 g/mol
Exact Mass224.10
IUPAC Nameethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate
SMILESCCOC(=O)N/N=C(\C)c1ccc(F)cc1
InChIInChI=1S/C11H13FN2O2/c1-3-16-11(15)14-13-8(2)9-4-6-10(12)7-5-9/h4-7H,3H2,1-2H3,(H,14,15)/b13-8+
InChIKeyJONQCWKGOXQLAV-MDWZMJQESA-N
XLogP2.30
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate?
The IUPAC name of ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate (CID 5333544) is ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate?
The canonical SMILES for ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate is CCOC(=O)N/N=C(\C)c1ccc(F)cc1.
What is the InChIKey of ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate?
The InChIKey is JONQCWKGOXQLAV-MDWZMJQESA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-3-16-11(15)14-13-8(2)9-4-6-10(12)7-5-9/h4-7H,3H2,1-2H3,(H,14,15)/b13-8+.
What are the key properties of ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate?
ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate has a molecular weight of 224.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-1-(4-fluorophenyl)ethylideneamino]carbamate is sourced from PubChem (CID 5333544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).