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

C21H21F3N2 — CID 20823473

IUPAC1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine
SMILESCc1ccc(/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2/c1-14-6-7-18(12-19(14)21(22,23)24)25-13-15-10-16-4-2-8-26-9-3-5-17(11-15)20(16)26/h6-7,10-13H,2-5,8-9H2,1H3/b25-13+
InChIKeyRMAJQAVZYFXCGV-DHRITJCHSA-N
MW358.41 g/mol
LogP5.46
Rot. Bonds2

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

1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine (PubChem CID 20823473) has the molecular formula C21H21F3N2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-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-methyl-3-(trifluoromethyl)phenyl]methanimine
PubChem CID20823473
Molecular FormulaC21H21F3N2
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine
SMILESCc1ccc(/N=C/c2cc3c4c(c2)CCCN4CCC3)cc1C(F)(F)F
InChIInChI=1S/C21H21F3N2/c1-14-6-7-18(12-19(14)21(22,23)24)25-13-15-10-16-4-2-8-26-9-3-5-17(11-15)20(16)26/h6-7,10-13H,2-5,8-9H2,1H3/b25-13+
InChIKeyRMAJQAVZYFXCGV-DHRITJCHSA-N
XLogP5.46
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 71682957
CID 71682957
CID 72703699
CID 72703699
CID 156010295
CID 156010295
CID 156013801
CID 156013801
CID 53327817
CID 53327817
CID 44566025
CID 44566025
CID 71521063
CID 71521063
CID 292533
CID 292533
CID 20701565
CID 20701565
CID 20823472
CID 20823472
CID 21342212
CID 21342212
CID 21342219
CID 21342219

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-methyl-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-methyl-3-(trifluoromethyl)phenyl]methanimine (CID 20823473) is 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-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-methyl-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-methyl-3-(trifluoromethyl)phenyl]methanimine is Cc1ccc(/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-methyl-3-(trifluoromethyl)phenyl]methanimine?
The InChIKey is RMAJQAVZYFXCGV-DHRITJCHSA-N. The full InChI is InChI=1S/C21H21F3N2/c1-14-6-7-18(12-19(14)21(22,23)24)25-13-15-10-16-4-2-8-26-9-3-5-17(11-15)20(16)26/h6-7,10-13H,2-5,8-9H2,1H3/b25-13+.
What are the key properties of 1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine?
1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[4-methyl-3-(trifluoromethyl)phenyl]methanimine has a molecular weight of 358.41 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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-methyl-3-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 20823473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).