1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine

C20H18F3N3O2 — CID 20823472

IUPAC1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)17-11-16(5-6-18(17)26(27)28)24-12-13-9-14-3-1-7-25-8-2-4-15(10-13)19(14)25/h5-6,9-12H,1-4,7-8H2/b24-12+
InChIKeyBNXPUMQYQZBYAN-WYMPLXKRSA-N
MW389.38 g/mol
LogP5.06
Rot. Bonds3

About 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine

1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine (PubChem CID 20823472) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine
PubChem CID20823472
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine
SMILESO=[N+]([O-])c1ccc(/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N3O2/c21-20(22,23)17-11-16(5-6-18(17)26(27)28)24-12-13-9-14-3-1-7-25-8-2-4-15(10-13)19(14)25/h5-6,9-12H,1-4,7-8H2/b24-12+
InChIKeyBNXPUMQYQZBYAN-WYMPLXKRSA-N
XLogP5.06
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine (CID 20823472) is 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine is O=[N+]([O-])c1ccc(/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1C(F)(F)F.
What is the InChIKey of 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine?
The InChIKey is BNXPUMQYQZBYAN-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c21-20(22,23)17-11-16(5-6-18(17)26(27)28)24-12-13-9-14-3-1-7-25-8-2-4-15(10-13)19(14)25/h5-6,9-12H,1-4,7-8H2/b24-12+.
What are the key properties of 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine?
1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine has a molecular weight of 389.38 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-nitro-3-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 20823472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).