2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one

C14H18F3NO2 — CID 135194836

IUPAC2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one
SMILESCC(=O)N1CCC2C(C=C(C(F)(F)F)C(=O)C2(C)C)C1
InChIInChI=1S/C14H18F3NO2/c1-8(19)18-5-4-10-9(7-18)6-11(14(15,16)17)12(20)13(10,2)3/h6,9-10H,4-5,7H2,1-3H3
InChIKeyCXWXPCOCNVCEME-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.57
Rot. Bonds

About 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one

2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one (PubChem CID 135194836) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one.

Molecular Properties

Compound Name2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one
PubChem CID135194836
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one
SMILESCC(=O)N1CCC2C(C=C(C(F)(F)F)C(=O)C2(C)C)C1
InChIInChI=1S/C14H18F3NO2/c1-8(19)18-5-4-10-9(7-18)6-11(14(15,16)17)12(20)13(10,2)3/h6,9-10H,4-5,7H2,1-3H3
InChIKeyCXWXPCOCNVCEME-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one with MolForge

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Related Compounds

(4aS,8aR)-2-[(2S)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187387
(4aS,8aR)-2-(2-fluoropropanoyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187388
(4aS,8aR)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187593
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187610
(4aS,8aR)-2-acetyl-5,5,8a-trimethyl-7-(trifluoromethyl)-1,3,4,4a-tetrahydroisoquinolin-6-one
CID 135187761
(4aS,8aR)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187795
(4aS,8aR)-2-[(2R)-2-fluoropropanoyl]-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187802
(4aR,8aS)-2-(2,2-difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187883
(4aR,8aS)-5,5,8a-trimethyl-6-oxo-2-(2,2,2-trifluoroethyl)-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135187962
5,5-dimethyl-6-oxo-2-(2,2,2-trifluoroacetyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 135194469
2-(2,2-Difluoroethyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 135194709
(4aS,8aR)-2-(2,2-difluoroacetyl)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisoquinoline-7-carbonitrile
CID 162473948

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one?
The IUPAC name of 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one (CID 135194836) is 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one.
What is the SMILES notation for 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one?
The canonical SMILES for 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one is CC(=O)N1CCC2C(C=C(C(F)(F)F)C(=O)C2(C)C)C1.
What is the InChIKey of 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one?
The InChIKey is CXWXPCOCNVCEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c1-8(19)18-5-4-10-9(7-18)6-11(14(15,16)17)12(20)13(10,2)3/h6,9-10H,4-5,7H2,1-3H3.
What are the key properties of 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one?
2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one has a molecular weight of 289.30 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5,5-dimethyl-7-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinolin-6-one is sourced from PubChem (CID 135194836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).