(Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine

C16H17FN2O — CID 66559680

IUPAC(Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine
SMILESCCO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1F
InChIInChI=1S/C16H17FN2O/c1-3-20-19-16-11-13(8-10-15(16)17)7-9-14-6-4-5-12(2)18-14/h4-6,11,15H,3,8,10H2,1-2H3/b19-16-
InChIKeyQAYGNQUIWOFEBU-MNDPQUGUSA-N
MW272.32 g/mol
LogP3.19
Rot. Bonds2

About (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine

(Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine (PubChem CID 66559680) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine
PubChem CID66559680
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name(Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine
SMILESCCO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1F
InChIInChI=1S/C16H17FN2O/c1-3-20-19-16-11-13(8-10-15(16)17)7-9-14-6-4-5-12(2)18-14/h4-6,11,15H,3,8,10H2,1-2H3/b19-16-
InChIKeyQAYGNQUIWOFEBU-MNDPQUGUSA-N
XLogP3.19
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine with MolForge

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Related Compounds

(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
CID 46237677
(E)-3-(2-(6-methylpyridin-2-yl)ethynyl)cyclohex-2-enone O-methyl oxime
CID 11481862
2-Methyl-6-(5-phenylpent-1-ynyl)pyridine
CID 44416004
3-[pyridine-2-yl)ethynyl]cyclohex-2-enone-O-fluoroethyloxyethyloxime
CID 46237675
(E)-3-[2-(6-methyl-2-pyridinyl)ethynyl]-N-(tritritiomethoxy)cyclohex-2-en-1-imine
CID 44422668
2-Pyridinecarboxaldehyde, 6-methyl-, O-(3-methylbutyl)oxime
CID 9561241
3-(6-Methyl-pyridin-2-ylethynyl)-cyclohex-2-enone-O-11C-methyl-oxime
CID 9604971
(E)-3-(pyridin-2-ylethynyl)cyclohex-2-enone O-(2-fluoroethoxy)methyl oxime
CID 46237557
(E)-3-(pyridin-2-ylethynyl)cyclohex-2-enone O-(3-fluoropropoxy)methyl oxime
CID 46237558
(E)-3-((6-methylpyridin-2-yl)ethynyl)cyclohex-2-enone O-2-(2-fluoroethoxy)ethyl oxime
CID 46237676
(E)-3-(pyridin-2-ylethynyl)cyclohex-2-enone O-methyl oxime
CID 46887548
(Z)-6-fluoro-N-methoxy-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
CID 66559677

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
The IUPAC name of (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine (CID 66559680) is (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine.
What is the SMILES notation for (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
The canonical SMILES for (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine is CCO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1F.
What is the InChIKey of (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
The InChIKey is QAYGNQUIWOFEBU-MNDPQUGUSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-3-20-19-16-11-13(8-10-15(16)17)7-9-14-6-4-5-12(2)18-14/h4-6,11,15H,3,8,10H2,1-2H3/b19-16-.
What are the key properties of (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine?
(Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine has a molecular weight of 272.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethoxy-6-fluoro-3-[2-(6-methyl-2-pyridinyl)ethynyl]cyclohex-2-en-1-imine is sourced from PubChem (CID 66559680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).