7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one

C13H12F3NO3 — CID 103206708

IUPAC7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C(COCC(F)(F)F)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)7-20-6-11(18)9-2-1-8-3-4-17-12(19)10(8)5-9/h1-2,5H,3-4,6-7H2,(H,17,19)
InChIKeyQYKVEZLUOKFBOW-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.73
Rot. Bonds4

About 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 103206708) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID103206708
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C(COCC(F)(F)F)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)7-20-6-11(18)9-2-1-8-3-4-17-12(19)10(8)5-9/h1-2,5H,3-4,6-7H2,(H,17,19)
InChIKeyQYKVEZLUOKFBOW-UHFFFAOYSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one 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 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 103206708) is 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one is O=C(COCC(F)(F)F)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is QYKVEZLUOKFBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)7-20-6-11(18)9-2-1-8-3-4-17-12(19)10(8)5-9/h1-2,5H,3-4,6-7H2,(H,17,19).
What are the key properties of 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 287.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,2,2-trifluoroethoxy)acetyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 103206708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).