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

C20H16F5N3O2S — CID 70233145

IUPAC11,11-difluoro-9-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine
SMILESC/N=C/C1=C(N)C(F)(F)C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F5N3O2S/c1-27-10-15-16-13-4-2-3-5-14(13)18(19(21,22)17(15)26)28(16)31(29,30)12-8-6-11(7-9-12)20(23,24)25/h2-10,16,18H,26H2,1H3/b27-10+
InChIKeyDAWOCIGGZJEQNI-YPXUMCKCSA-N
MW457.42 g/mol
LogP4.05
Rot. Bonds3

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

11,11-difluoro-9-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine (PubChem CID 70233145) has the molecular formula C20H16F5N3O2S and a molecular weight of 457.42 g/mol. Its IUPAC name is 11,11-difluoro-9-(methyliminomethyl)-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-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine
PubChem CID70233145
Molecular FormulaC20H16F5N3O2S
Molecular Weight457.42 g/mol
Exact Mass457.09
IUPAC Name11,11-difluoro-9-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine
SMILESC/N=C/C1=C(N)C(F)(F)C2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F5N3O2S/c1-27-10-15-16-13-4-2-3-5-14(13)18(19(21,22)17(15)26)28(16)31(29,30)12-8-6-11(7-9-12)20(23,24)25/h2-10,16,18H,26H2,1H3/b27-10+
InChIKeyDAWOCIGGZJEQNI-YPXUMCKCSA-N
XLogP4.05
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,11-difluoro-9-(methyliminomethyl)-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-(methyliminomethyl)-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-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine (CID 70233145) is 11,11-difluoro-9-(methyliminomethyl)-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-(methyliminomethyl)-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-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine is C/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-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine?
The InChIKey is DAWOCIGGZJEQNI-YPXUMCKCSA-N. The full InChI is InChI=1S/C20H16F5N3O2S/c1-27-10-15-16-13-4-2-3-5-14(13)18(19(21,22)17(15)26)28(16)31(29,30)12-8-6-11(7-9-12)20(23,24)25/h2-10,16,18H,26H2,1H3/b27-10+.
What are the key properties of 11,11-difluoro-9-(methyliminomethyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6,9-tetraen-10-amine?
11,11-difluoro-9-(methyliminomethyl)-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 457.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-difluoro-9-(methyliminomethyl)-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 70233145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).