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

C20H18F3NO — CID 90779371

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C20H18F3NO/c1-19(2)12-13-7-3-4-8-14(13)17(24-19)11-18(25)15-9-5-6-10-16(15)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyZKVVBDLAXSRYJD-UHFFFAOYSA-N
MW345.36 g/mol
LogP5.10
Rot. Bonds3

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 90779371) 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-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID90779371
Molecular FormulaC20H18F3NO
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2C(F)(F)F)=N1
InChIInChI=1S/C20H18F3NO/c1-19(2)12-13-7-3-4-8-14(13)17(24-19)11-18(25)15-9-5-6-10-16(15)20(21,22)23/h3-10H,11-12H2,1-2H3
InChIKeyZKVVBDLAXSRYJD-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

Analyze 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)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

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
N-[(2-methylphenyl)(phenyl)methylene]benzamide
CID 4197856
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
2',5',5'-Trimethyl-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 3964479
[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 102307517
N-[(2R)-2-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene]benzamide
CID 134946117
[2-(3-Fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone
CID 138964805
3-[(3S)-3-(difluoromethyl)-3-phenylisoindol-1-yl]cyclopent-2-en-1-one
CID 162414039
[5-fluoro-2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-phenylmethanone
CID 176436077

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (CID 90779371) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccccc2C(F)(F)F)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is ZKVVBDLAXSRYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO/c1-19(2)12-13-7-3-4-8-14(13)17(24-19)11-18(25)15-9-5-6-10-16(15)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-(trifluoromethyl)phenyl]ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[2-(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-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 90779371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).