(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine

C18H24F3N — CID 10335631

IUPAC(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine
SMILESCC1(C)CC[C@@H]2[C@@H](C1)Nc1ccc(C(F)(F)F)cc1C2(C)C
InChIInChI=1S/C18H24F3N/c1-16(2)8-7-12-15(10-16)22-14-6-5-11(18(19,20)21)9-13(14)17(12,3)4/h5-6,9,12,15,22H,7-8,10H2,1-4H3/t12-,15-/m1/s1
InChIKeyHTXIFJYTPDMAOM-IUODEOHRSA-N
MW311.39 g/mol
LogP5.60
Rot. Bonds

About (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine

(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine (PubChem CID 10335631) has the molecular formula C18H24F3N and a molecular weight of 311.39 g/mol. Its IUPAC name is (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine.

Molecular Properties

Compound Name(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine
PubChem CID10335631
Molecular FormulaC18H24F3N
Molecular Weight311.39 g/mol
Exact Mass311.19
IUPAC Name(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine
SMILESCC1(C)CC[C@@H]2[C@@H](C1)Nc1ccc(C(F)(F)F)cc1C2(C)C
InChIInChI=1S/C18H24F3N/c1-16(2)8-7-12-15(10-16)22-14-6-5-11(18(19,20)21)9-13(14)17(12,3)4/h5-6,9,12,15,22H,7-8,10H2,1-4H3/t12-,15-/m1/s1
InChIKeyHTXIFJYTPDMAOM-IUODEOHRSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.39
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine?
The IUPAC name of (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine (CID 10335631) is (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine.
What is the SMILES notation for (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine?
The canonical SMILES for (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine is CC1(C)CC[C@@H]2[C@@H](C1)Nc1ccc(C(F)(F)F)cc1C2(C)C.
What is the InChIKey of (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine?
The InChIKey is HTXIFJYTPDMAOM-IUODEOHRSA-N. The full InChI is InChI=1S/C18H24F3N/c1-16(2)8-7-12-15(10-16)22-14-6-5-11(18(19,20)21)9-13(14)17(12,3)4/h5-6,9,12,15,22H,7-8,10H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine?
(4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine has a molecular weight of 311.39 g/mol, XLogP of 5.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aS)-3,3,9,9-tetramethyl-7-(trifluoromethyl)-1,2,4,4a,9a,10-hexahydroacridine is sourced from PubChem (CID 10335631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).