(4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile

C24H29F3N3+ — CID 11899305

IUPAC(4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
SMILESCC1[C@H]2CCCC[C@]2(C#N)[NH+](Cc2ccccc2C(F)(F)F)[C@]2(C#N)CCCC[C@H]12
InChIInChI=1S/C24H28F3N3/c1-17-19-9-4-6-12-22(19,15-28)30(23(16-29)13-7-5-10-20(17)23)14-18-8-2-3-11-21(18)24(25,26)27/h2-3,8,11,17,19-20H,4-7,9-10,12-14H2,1H3/p+1/t17?,19-,20-,22-,23+/m1/s1
InChIKeySOTMWCFQLUSXKP-PSKFWPKQSA-O
MW416.51 g/mol
LogP4.65
Rot. Bonds2

About (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile

(4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile (PubChem CID 11899305) has the molecular formula C24H29F3N3+ and a molecular weight of 416.51 g/mol. Its IUPAC name is (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile.

Molecular Properties

Compound Name(4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
PubChem CID11899305
Molecular FormulaC24H29F3N3+
Molecular Weight416.51 g/mol
Exact Mass416.23
IUPAC Name(4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile
SMILESCC1[C@H]2CCCC[C@]2(C#N)[NH+](Cc2ccccc2C(F)(F)F)[C@]2(C#N)CCCC[C@H]12
InChIInChI=1S/C24H28F3N3/c1-17-19-9-4-6-12-22(19,15-28)30(23(16-29)13-7-5-10-20(17)23)14-18-8-2-3-11-21(18)24(25,26)27/h2-3,8,11,17,19-20H,4-7,9-10,12-14H2,1H3/p+1/t17?,19-,20-,22-,23+/m1/s1
InChIKeySOTMWCFQLUSXKP-PSKFWPKQSA-O
XLogP4.65
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The IUPAC name of (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile (CID 11899305) is (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile.
What is the SMILES notation for (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The canonical SMILES for (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile is CC1[C@H]2CCCC[C@]2(C#N)[NH+](Cc2ccccc2C(F)(F)F)[C@]2(C#N)CCCC[C@H]12.
What is the InChIKey of (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
The InChIKey is SOTMWCFQLUSXKP-PSKFWPKQSA-O. The full InChI is InChI=1S/C24H28F3N3/c1-17-19-9-4-6-12-22(19,15-28)30(23(16-29)13-7-5-10-20(17)23)14-18-8-2-3-11-21(18)24(25,26)27/h2-3,8,11,17,19-20H,4-7,9-10,12-14H2,1H3/p+1/t17?,19-,20-,22-,23+/m1/s1.
What are the key properties of (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile?
(4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile has a molecular weight of 416.51 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR,9aR,10aS)-9-methyl-10-[[2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,7,8,8a,9,9a,10-dodecahydroacridin-10-ium-4a,10a-dicarbonitrile is sourced from PubChem (CID 11899305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).