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

C19H14F5N3O2S — CID 163525162

IUPAC11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine
SMILES[H]/N=C/C1=C(N)C(F)(F)C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
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/h1-9,15,17,25H,26H2/b25-9+
InChIKeyDOCUBHGIJBREPD-YCPBAFNGSA-N
MW443.40 g/mol
LogP4.00
Rot. Bonds3

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

11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine (PubChem CID 163525162) has the molecular formula C19H14F5N3O2S and a molecular weight of 443.40 g/mol. Its IUPAC name is 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine.

Molecular Properties

Compound Name11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine
PubChem CID163525162
Molecular FormulaC19H14F5N3O2S
Molecular Weight443.40 g/mol
Exact Mass443.07
IUPAC Name11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine
SMILES[H]/N=C/C1=C(N)C(F)(F)C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
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/h1-9,15,17,25H,26H2/b25-9+
InChIKeyDOCUBHGIJBREPD-YCPBAFNGSA-N
XLogP4.00
TPSA87.25 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 ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine?
The IUPAC name of 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine (CID 163525162) is 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine.
What is the SMILES notation for 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine?
The canonical SMILES for 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine is [H]/N=C/C1=C(N)C(F)(F)C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine?
The InChIKey is DOCUBHGIJBREPD-YCPBAFNGSA-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/h1-9,15,17,25H,26H2/b25-9+.
What are the key properties of 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine?
11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine has a molecular weight of 443.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-difluoro-9-methanimidoyl-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine is sourced from PubChem (CID 163525162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).