9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine

C19H16F3N3O2S — CID 91060903

IUPAC9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine
SMILES[H]/N=C/C1/C(=N/[H])CC2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)11-5-7-12(8-6-11)28(26,27)25-17-9-16(24)15(10-23)18(25)14-4-2-1-3-13(14)17/h1-8,10,15,17-18,23-24H,9H2/b23-10+,24-16+
InChIKeyKQCJEBWSSFCRRA-SYPSPJEDSA-N
MW407.42 g/mol
LogP4.18
Rot. Bonds3

About 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine

9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine (PubChem CID 91060903) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine.

Molecular Properties

Compound Name9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine
PubChem CID91060903
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine
SMILES[H]/N=C/C1/C(=N/[H])CC2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O2S/c20-19(21,22)11-5-7-12(8-6-11)28(26,27)25-17-9-16(24)15(10-23)18(25)14-4-2-1-3-13(14)17/h1-8,10,15,17-18,23-24H,9H2/b23-10+,24-16+
InChIKeyKQCJEBWSSFCRRA-SYPSPJEDSA-N
XLogP4.18
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
The IUPAC name of 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine (CID 91060903) is 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine.
What is the SMILES notation for 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
The canonical SMILES for 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine is [H]/N=C/C1/C(=N/[H])CC2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
The InChIKey is KQCJEBWSSFCRRA-SYPSPJEDSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c20-19(21,22)11-5-7-12(8-6-11)28(26,27)25-17-9-16(24)15(10-23)18(25)14-4-2-1-3-13(14)17/h1-8,10,15,17-18,23-24H,9H2/b23-10+,24-16+.
What are the key properties of 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine has a molecular weight of 407.42 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine is sourced from PubChem (CID 91060903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).