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

C17H19FN2O2 — CID 46237558

IUPAC(E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESFCCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C17H19FN2O2/c18-10-4-12-21-14-22-20-17-7-3-5-15(13-17)8-9-16-6-1-2-11-19-16/h1-2,6,11,13H,3-5,7,10,12,14H2/b20-17+
InChIKeyYOQRPSJENXBPBZ-LVZFUZTISA-N
MW302.35 g/mol
LogP3.25
Rot. Bonds6

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

(E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (PubChem CID 46237558) has the molecular formula C17H19FN2O2 and a molecular weight of 302.35 g/mol. Its IUPAC name is (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
PubChem CID46237558
Molecular FormulaC17H19FN2O2
Molecular Weight302.35 g/mol
Exact Mass302.14
IUPAC Name(E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILESFCCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C17H19FN2O2/c18-10-4-12-21-14-22-20-17-7-3-5-15(13-17)8-9-16-6-1-2-11-19-16/h1-2,6,11,13H,3-5,7,10,12,14H2/b20-17+
InChIKeyYOQRPSJENXBPBZ-LVZFUZTISA-N
XLogP3.25
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.25
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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Related Compounds

2-Cyclohex-1-enylethynyl-pyridine
CID 12811063
(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
CID 46237677
2-Pyridinealdoxime O-propyl ether
CID 9561242
2-Pyridinealdoxime O-isoamyl ether
CID 9561245
3-[pyridine-2-yl)ethynyl]cyclohex-2-enone-O-fluoroethyloxyethyloxime
CID 46237675
4-Pyridin-2-ylethynyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 44403552
(E)-3-(pyridin-3-ylethynyl)cyclohex-2-enone O-methyl oxime
CID 46237280
(E)-3-(pyridin-4-ylethynyl)cyclohex-2-enone O-methyl oxime
CID 46237281
(E)-3-(pyridin-2-ylethynyl)cyclohex-2-enone O-(2-fluoroethoxy)methyl oxime
CID 46237557
(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 (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The IUPAC name of (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (CID 46237558) is (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The canonical SMILES for (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is FCCCOCO/N=C1/C=C(C#Cc2ccccn2)CCC1.
What is the InChIKey of (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The InChIKey is YOQRPSJENXBPBZ-LVZFUZTISA-N. The full InChI is InChI=1S/C17H19FN2O2/c18-10-4-12-21-14-22-20-17-7-3-5-15(13-17)8-9-16-6-1-2-11-19-16/h1-2,6,11,13H,3-5,7,10,12,14H2/b20-17+.
What are the key properties of (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
(E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine has a molecular weight of 302.35 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-fluoropropoxymethoxy)-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 46237558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).