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

C20H18F3NO2 — CID 91054796

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2OC(F)(F)F)=N1
InChIInChI=1S/C20H18F3NO2/c1-19(2)12-13-7-3-4-8-14(13)16(24-19)11-17(25)15-9-5-6-10-18(15)26-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyFICDHMSUDUSTKO-UHFFFAOYSA-N
MW361.36 g/mol
LogP4.98
Rot. Bonds4

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone (PubChem CID 91054796) 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-[2-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone
PubChem CID91054796
Molecular FormulaC20H18F3NO2
Molecular Weight361.36 g/mol
Exact Mass361.13
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2OC(F)(F)F)=N1
InChIInChI=1S/C20H18F3NO2/c1-19(2)12-13-7-3-4-8-14(13)16(24-19)11-17(25)15-9-5-6-10-18(15)26-20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyFICDHMSUDUSTKO-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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone (CID 91054796) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccccc2OC(F)(F)F)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is FICDHMSUDUSTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO2/c1-19(2)12-13-7-3-4-8-14(13)16(24-19)11-17(25)15-9-5-6-10-18(15)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-[2-(trifluoromethoxy)phenyl]ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(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-[2-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 91054796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).