2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone

C20H18F3NO — CID 91410557

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C20H18F3NO/c1-19(2)12-14-6-3-4-9-16(14)17(24-19)11-18(25)13-7-5-8-15(10-13)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyGRMVCSSYOQEUCL-UHFFFAOYSA-N
MW345.36 g/mol
LogP5.10
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 91410557) has the molecular formula C20H18F3NO and a molecular weight of 345.36 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID91410557
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2cccc(C(F)(F)F)c2)=N1
InChIInChI=1S/C20H18F3NO/c1-19(2)12-14-6-3-4-9-16(14)17(24-19)11-18(25)13-7-5-8-15(10-13)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyGRMVCSSYOQEUCL-UHFFFAOYSA-N
XLogP5.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone (CID 91410557) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2cccc(C(F)(F)F)c2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GRMVCSSYOQEUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-19(2)12-14-6-3-4-9-16(14)17(24-19)11-18(25)13-7-5-8-15(10-13)20(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 345.36 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91410557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).