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

C21H19F3N2O3S — CID 68526780

IUPAC(9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
SMILESCN(C)/C=C1/C(=O)CC2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-25(2)12-17-19(27)11-18-15-5-3-4-6-16(15)20(17)26(18)30(28,29)14-9-7-13(8-10-14)21(22,23)24/h3-10,12,18,20H,11H2,1-2H3/b17-12-
InChIKeyFXVLJRMGPCFEBH-ATVHPVEESA-N
MW436.46 g/mol
LogP3.91
Rot. Bonds3

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

(9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one (PubChem CID 68526780) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one.

Molecular Properties

Compound Name(9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
PubChem CID68526780
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Name(9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one
SMILESCN(C)/C=C1/C(=O)CC2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3S/c1-25(2)12-17-19(27)11-18-15-5-3-4-6-16(15)20(17)26(18)30(28,29)14-9-7-13(8-10-14)21(22,23)24/h3-10,12,18,20H,11H2,1-2H3/b17-12-
InChIKeyFXVLJRMGPCFEBH-ATVHPVEESA-N
XLogP3.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The IUPAC name of (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one (CID 68526780) is (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one.
What is the SMILES notation for (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The canonical SMILES for (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one is CN(C)/C=C1/C(=O)CC2c3ccccc3C1N2S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
The InChIKey is FXVLJRMGPCFEBH-ATVHPVEESA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-25(2)12-17-19(27)11-18-15-5-3-4-6-16(15)20(17)26(18)30(28,29)14-9-7-13(8-10-14)21(22,23)24/h3-10,12,18,20H,11H2,1-2H3/b17-12-.
What are the key properties of (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one?
(9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one has a molecular weight of 436.46 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-(dimethylaminomethylidene)-12-[4-(trifluoromethyl)phenyl]sulfonyl-12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-one is sourced from PubChem (CID 68526780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).