1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C13H12F3NO — CID 15187749

IUPAC1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESC=CC1CN(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C13H12F3NO/c1-2-9-7-17(12(18)13(14,15)16)8-10-5-3-4-6-11(9)10/h2-6,9H,1,7-8H2
InChIKeyGWIRCZNFMPHNIX-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.86
Rot. Bonds1

About 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 15187749) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID15187749
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESC=CC1CN(C(=O)C(F)(F)F)Cc2ccccc21
InChIInChI=1S/C13H12F3NO/c1-2-9-7-17(12(18)13(14,15)16)8-10-5-3-4-6-11(9)10/h2-6,9H,1,7-8H2
InChIKeyGWIRCZNFMPHNIX-UHFFFAOYSA-N
XLogP2.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 15187749) is 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is C=CC1CN(C(=O)C(F)(F)F)Cc2ccccc21.
What is the InChIKey of 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is GWIRCZNFMPHNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-2-9-7-17(12(18)13(14,15)16)8-10-5-3-4-6-11(9)10/h2-6,9H,1,7-8H2.
What are the key properties of 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 255.24 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 15187749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).