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

C20H18F3NO2 — CID 90718715

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(OC(F)(F)F)cc2)=N1
InChIInChI=1S/C20H18F3NO2/c1-19(2)12-14-5-3-4-6-16(14)17(24-19)11-18(25)13-7-9-15(10-8-13)26-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyFJUHLLDQILYXCP-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.98
Rot. Bonds4

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 90718715) has the molecular formula C20H18F3NO2 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID90718715
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(OC(F)(F)F)cc2)=N1
InChIInChI=1S/C20H18F3NO2/c1-19(2)12-14-5-3-4-6-16(14)17(24-19)11-18(25)13-7-9-15(10-8-13)26-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyFJUHLLDQILYXCP-UHFFFAOYSA-N
XLogP4.98
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzonitrile
CID 91607505
2-(7-amino-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90931278
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91411944
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229
N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 91606061
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91143502
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone (CID 90718715) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccc(OC(F)(F)F)cc2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is FJUHLLDQILYXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-19(2)12-14-5-3-4-6-16(14)17(24-19)11-18(25)13-7-9-15(10-8-13)26-20(21,22)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 361.36 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 90718715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).