9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine

C19H14F5N3O2S — CID 90791939

IUPAC9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine
SMILES[H]/N=C1/C(/C=N/[H])C2c3ccccc3C(N2S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1(F)F
InChIInChI=1S/C19H14F5N3O2S/c20-18(21)16(26)14(9-25)15-12-3-1-2-4-13(12)17(18)27(15)30(28,29)11-7-5-10(6-8-11)19(22,23)24/h1-9,14-15,17,25-26H/b25-9+,26-16-
InChIKeyZYSSQZRYIQDTOP-VMYWFMRYSA-N
MW443.40 g/mol
LogP4.43
Rot. Bonds3

About 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine

9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine (PubChem CID 90791939) has the molecular formula C19H14F5N3O2S and a molecular weight of 443.40 g/mol. Its IUPAC name is 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine.

Molecular Properties

Compound Name9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine
PubChem CID90791939
Molecular FormulaC19H14F5N3O2S
Molecular Weight443.40 g/mol
Exact Mass443.07
IUPAC Name9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine
SMILES[H]/N=C1/C(/C=N/[H])C2c3ccccc3C(N2S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1(F)F
InChIInChI=1S/C19H14F5N3O2S/c20-18(21)16(26)14(9-25)15-12-3-1-2-4-13(12)17(18)27(15)30(28,29)11-7-5-10(6-8-11)19(22,23)24/h1-9,14-15,17,25-26H/b25-9+,26-16-
InChIKeyZYSSQZRYIQDTOP-VMYWFMRYSA-N
XLogP4.43
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 54.43
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 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
The IUPAC name of 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine (CID 90791939) is 9,9-difluoro-11-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 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
The canonical SMILES for 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine is [H]/N=C1/C(/C=N/[H])C2c3ccccc3C(N2S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1(F)F.
What is the InChIKey of 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
The InChIKey is ZYSSQZRYIQDTOP-VMYWFMRYSA-N. The full InChI is InChI=1S/C19H14F5N3O2S/c20-18(21)16(26)14(9-25)15-12-3-1-2-4-13(12)17(18)27(15)30(28,29)11-7-5-10(6-8-11)19(22,23)24/h1-9,14-15,17,25-26H/b25-9+,26-16-.
What are the key properties of 9,9-difluoro-11-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-imine?
9,9-difluoro-11-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 443.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-difluoro-11-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 90791939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).