(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one

C15H20F3NO2 — CID 135187761

IUPAC(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILESCC(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C(F)(F)F)=C[C@@]2(C)C1
InChIInChI=1S/C15H20F3NO2/c1-9(20)19-6-5-11-13(2,3)12(21)10(15(16,17)18)7-14(11,4)8-19/h7,11H,5-6,8H2,1-4H3/t11-,14+/m1/s1
InChIKeyOUEZROGWCMVHRP-RISCZKNCSA-N
MW303.32 g/mol
LogP2.96
Rot. Bonds

About (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one

(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one (PubChem CID 135187761) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one.

Molecular Properties

Compound Name(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one
PubChem CID135187761
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one
SMILESCC(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C(F)(F)F)=C[C@@]2(C)C1
InChIInChI=1S/C15H20F3NO2/c1-9(20)19-6-5-11-13(2,3)12(21)10(15(16,17)18)7-14(11,4)8-19/h7,11H,5-6,8H2,1-4H3/t11-,14+/m1/s1
InChIKeyOUEZROGWCMVHRP-RISCZKNCSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one?
The IUPAC name of (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one (CID 135187761) is (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one.
What is the SMILES notation for (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one?
The canonical SMILES for (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one is CC(=O)N1CC[C@@H]2C(C)(C)C(=O)C(C(F)(F)F)=C[C@@]2(C)C1.
What is the InChIKey of (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one?
The InChIKey is OUEZROGWCMVHRP-RISCZKNCSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-9(20)19-6-5-11-13(2,3)12(21)10(15(16,17)18)7-14(11,4)8-19/h7,11H,5-6,8H2,1-4H3/t11-,14+/m1/s1.
What are the key properties of (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one?
(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one has a molecular weight of 303.32 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one is sourced from PubChem (CID 135187761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).