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

C19H15F5N3O2S+ — CID 163525161

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

[10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium (PubChem CID 163525161) has the molecular formula C19H15F5N3O2S+ and a molecular weight of 444.41 g/mol. Its IUPAC name is [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium.

Molecular Properties

• Compound Name: [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium
• PubChem CID: 163525161
• Molecular Formula: C19H15F5N3O2S+
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.08
• IUPAC Name: [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium
• SMILES: NC1=C(C=[NH2+])C2c3ccccc3C(N2S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1(F)F
• InChI: 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/p+1
• InChIKey: DOCUBHGIJBREPD-UHFFFAOYSA-O
• XLogP: 2.18
• TPSA: 88.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?

The IUPAC name of [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium (CID 163525161) is [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium.

What is the SMILES notation for [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?

The canonical SMILES for [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium is NC1=C(C=[NH2+])C2c3ccccc3C(N2S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1(F)F.

What is the InChIKey of [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?

The InChIKey is DOCUBHGIJBREPD-UHFFFAOYSA-O. 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/p+1.

What are the key properties of [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium?

[10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium has a molecular weight of 444.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [10-amino-11,11-difluoro-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-9-yl]methylideneazanium is sourced from PubChem (CID 163525161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).