(E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

C16H17FN2O2 — CID 46237557

IUPAC(E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESFCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C16H17FN2O2/c17-9-11-20-13-21-19-16-6-3-4-14(12-16)7-8-15-5-1-2-10-18-15/h1-2,5,10,12H,3-4,6,9,11,13H2/b19-16+
InChIKeyCOWVACUYAATJMX-KNTRCKAVSA-N
MW288.32 g/mol
LogP2.86
Rot. Bonds5

About (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

(E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (PubChem CID 46237557) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
PubChem CID46237557
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name(E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESFCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C16H17FN2O2/c17-9-11-20-13-21-19-16-6-3-4-14(12-16)7-8-15-5-1-2-10-18-15/h1-2,5,10,12H,3-4,6,9,11,13H2/b19-16+
InChIKeyCOWVACUYAATJMX-KNTRCKAVSA-N
XLogP2.86
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The IUPAC name of (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (CID 46237557) is (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The canonical SMILES for (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is FCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1.
What is the InChIKey of (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The InChIKey is COWVACUYAATJMX-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H17FN2O2/c17-9-11-20-13-21-19-16-6-3-4-14(12-16)7-8-15-5-1-2-10-18-15/h1-2,5,10,12H,3-4,6,9,11,13H2/b19-16+.
What are the key properties of (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
(E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine has a molecular weight of 288.32 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-fluoroethoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 46237557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).