[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

C20H19FN2 — CID 123577980

IUPAC[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
SMILES[H]/N=C/C1=CC(C(=C=CC)C2=C(/C=N/[H])C(=C)CC=C2)=C=CCC1F
InChIInChI=1S/C20H19FN2/c1-3-6-17(18-9-4-7-14(2)19(18)13-23)15-8-5-10-20(21)16(11-15)12-22/h3-5,9,11-13,20,22-23H,2,7,10H2,1H3/b22-12+,23-13+
InChIKeyZYLXGBPCGUJUFP-FWSOMWAYSA-N
MW306.38 g/mol
LogP4.95
Rot. Bonds4

About [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

[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 (PubChem CID 123577980) has the molecular formula C20H19FN2 and a molecular weight of 306.38 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID123577980
Molecular FormulaC20H19FN2
Molecular Weight306.38 g/mol
Exact Mass306.15
IUPAC Name[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
SMILES[H]/N=C/C1=CC(C(=C=CC)C2=C(/C=N/[H])C(=C)CC=C2)=C=CCC1F
InChIInChI=1S/C20H19FN2/c1-3-6-17(18-9-4-7-14(2)19(18)13-23)15-8-5-10-20(21)16(11-15)12-22/h3-5,9,11-13,20,22-23H,2,7,10H2,1H3/b22-12+,23-13+
InChIKeyZYLXGBPCGUJUFP-FWSOMWAYSA-N
XLogP4.95
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is [H]/N=C/C1=CC(C(=C=CC)C2=C(/C=N/[H])C(=C)CC=C2)=C=CCC1F.
What is the InChIKey of [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?
The InChIKey is ZYLXGBPCGUJUFP-FWSOMWAYSA-N. The full InChI is InChI=1S/C20H19FN2/c1-3-6-17(18-9-4-7-14(2)19(18)13-23)15-8-5-10-20(21)16(11-15)12-22/h3-5,9,11-13,20,22-23H,2,7,10H2,1H3/b22-12+,23-13+.
What are the key properties of [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?
[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 has a molecular weight of 306.38 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 123577980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).