7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione

C21H15ClF3NO2 — CID 634186

IUPAC7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione
SMILESCC1C(=O)c2c([nH]c3ccc(Cl)cc3c2=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NO2/c1-10-14(11-2-4-12(5-3-11)21(23,24)25)9-17-18(19(10)27)20(28)15-8-13(22)6-7-16(15)26-17/h2-8,10,14H,9H2,1H3,(H,26,28)
InChIKeyHSCRNHUFGOUESH-UHFFFAOYSA-N
MW405.80 g/mol
LogP5.36
Rot. Bonds1

About 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione

7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione (PubChem CID 634186) has the molecular formula C21H15ClF3NO2 and a molecular weight of 405.80 g/mol. Its IUPAC name is 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione.

Molecular Properties

Compound Name7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione
PubChem CID634186
Molecular FormulaC21H15ClF3NO2
Molecular Weight405.80 g/mol
Exact Mass405.07
IUPAC Name7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione
SMILESCC1C(=O)c2c([nH]c3ccc(Cl)cc3c2=O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3NO2/c1-10-14(11-2-4-12(5-3-11)21(23,24)25)9-17-18(19(10)27)20(28)15-8-13(22)6-7-16(15)26-17/h2-8,10,14H,9H2,1H3,(H,26,28)
InChIKeyHSCRNHUFGOUESH-UHFFFAOYSA-N
XLogP5.36
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.80
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione?
The IUPAC name of 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione (CID 634186) is 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione.
What is the SMILES notation for 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione?
The canonical SMILES for 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione is CC1C(=O)c2c([nH]c3ccc(Cl)cc3c2=O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione?
The InChIKey is HSCRNHUFGOUESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3NO2/c1-10-14(11-2-4-12(5-3-11)21(23,24)25)9-17-18(19(10)27)20(28)15-8-13(22)6-7-16(15)26-17/h2-8,10,14H,9H2,1H3,(H,26,28).
What are the key properties of 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione?
7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione has a molecular weight of 405.80 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-3-[4-(trifluoromethyl)phenyl]-2,3,4,10-tetrahydroacridine-1,9-dione is sourced from PubChem (CID 634186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).