[2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine

C19H17FN2 — CID 123702818

IUPAC[2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C\C1=C(C(=C=CC)C2=C=CC=C(F)C(/C=N/[H])=C2)C=CCC1
InChIInChI=1S/C19H17FN2/c1-2-6-17(18-9-4-3-7-15(18)12-21)14-8-5-10-19(20)16(11-14)13-22/h2,4-5,9-13,21-22H,3,7H2,1H3/b21-12-,22-13+
InChIKeyJZEXAAYGWGVPDK-VZHHCOETSA-N
MW292.36 g/mol
LogP4.91
Rot. Bonds4

About [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine

[2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine (PubChem CID 123702818) has the molecular formula C19H17FN2 and a molecular weight of 292.36 g/mol. Its IUPAC name is [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound Name[2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine
PubChem CID123702818
Molecular FormulaC19H17FN2
Molecular Weight292.36 g/mol
Exact Mass292.14
IUPAC Name[2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine
SMILES[H]/N=C\C1=C(C(=C=CC)C2=C=CC=C(F)C(/C=N/[H])=C2)C=CCC1
InChIInChI=1S/C19H17FN2/c1-2-6-17(18-9-4-3-7-15(18)12-21)14-8-5-10-19(20)16(11-14)13-22/h2,4-5,9-13,21-22H,3,7H2,1H3/b21-12-,22-13+
InChIKeyJZEXAAYGWGVPDK-VZHHCOETSA-N
XLogP4.91
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine with MolForge

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Related Compounds

[7-Fluoro-3-[1-(2-methanimidoyl-3-methylidenecyclohexa-1,5-dien-1-yl)buta-1,2-dienyl]cyclohepta-1,3,4-trien-1-yl]methanimine
CID 123577980
(4-Fluorocyclohexa-1,3-dien-1-yl)methanimine
CID 123586427
(6-Fluoro-2-methylcyclohexa-1,5-dien-1-yl)methanimine
CID 135171424
(2E,3Z,6E,8Z)-2-ethylidene-6-fluoro-5-methylidenedeca-3,6,8-trien-1-imine
CID 156073483
(2Z,4Z)-2-ethenyl-5-fluoro-4-methylpenta-2,4-dien-1-imine
CID 164068110
(2Z,4Z,6E)-8-fluoro-2-[2-(fluoromethyl)prop-2-enylidene]-7-methyl-3-methylideneocta-4,6-dien-1-imine
CID 166651452
(2Z,3Z,5Z)-3-(fluoromethyl)-5,6-dimethyl-2-propylideneocta-3,5,7-trien-1-imine
CID 166669652
(Z,2Z)-2-(1-fluoroethylidene)-5-methylideneoct-3-en-1-imine
CID 166907396
(3E,5E)-3-ethenyl-5-fluoro-2-methylidenehepta-3,5-dien-1-imine
CID 145324654
(2E,4E,6Z)-4-fluoro-3-methyldeca-2,4,6-trien-1-imine
CID 169165910
(2E,4E,6Z)-4-fluoro-3-methylundeca-2,4,6-trien-1-imine
CID 176928626
(2Z,4E)-3,6-dimethyl-2,4-bis(prop-1-en-2-yl)hepta-2,4,6-trien-1-imine
CID 88881826

Frequently Asked Questions

What is the IUPAC name of [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
The IUPAC name of [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine (CID 123702818) is [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine.
What is the SMILES notation for [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
The canonical SMILES for [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine is [H]/N=C\C1=C(C(=C=CC)C2=C=CC=C(F)C(/C=N/[H])=C2)C=CCC1.
What is the InChIKey of [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
The InChIKey is JZEXAAYGWGVPDK-VZHHCOETSA-N. The full InChI is InChI=1S/C19H17FN2/c1-2-6-17(18-9-4-3-7-15(18)12-21)14-8-5-10-19(20)16(11-14)13-22/h2,4-5,9-13,21-22H,3,7H2,1H3/b21-12-,22-13+.
What are the key properties of [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine?
[2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine has a molecular weight of 292.36 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(5-fluoro-6-methanimidoylcyclohepta-1,2,4,6-tetraen-1-yl)buta-1,2-dienyl]cyclohexa-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 123702818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).