9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

C20H18F3NO2 — CID 54482047

IUPAC9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccc(C(F)(F)F)c1)C1C(=O)CCCC1=N2
InChIInChI=1S/C20H18F3NO2/c21-20(22,23)12-5-1-4-11(10-12)17-18-13(6-2-8-15(18)25)24-14-7-3-9-16(26)19(14)17/h1,4-5,10,17-18H,2-3,6-9H2
InChIKeyXPRGAFRTRHLFEX-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.62
Rot. Bonds1

About 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione

9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (PubChem CID 54482047) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
PubChem CID54482047
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccc(C(F)(F)F)c1)C1C(=O)CCCC1=N2
InChIInChI=1S/C20H18F3NO2/c21-20(22,23)12-5-1-4-11(10-12)17-18-13(6-2-8-15(18)25)24-14-7-3-9-16(26)19(14)17/h1,4-5,10,17-18H,2-3,6-9H2
InChIKeyXPRGAFRTRHLFEX-UHFFFAOYSA-N
XLogP4.62
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The IUPAC name of 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione (CID 54482047) is 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione.
What is the SMILES notation for 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The canonical SMILES for 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is O=C1CCCC2=C1C(c1cccc(C(F)(F)F)c1)C1C(=O)CCCC1=N2.
What is the InChIKey of 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
The InChIKey is XPRGAFRTRHLFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c21-20(22,23)12-5-1-4-11(10-12)17-18-13(6-2-8-15(18)25)24-14-7-3-9-16(26)19(14)17/h1,4-5,10,17-18H,2-3,6-9H2.
What are the key properties of 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione?
9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione has a molecular weight of 361.36 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(trifluoromethyl)phenyl]-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione is sourced from PubChem (CID 54482047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).