2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one

C13H14F3NO2 — CID 115773466

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCOCC(F)(F)F
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-19-8-7-17-6-5-10-3-1-2-4-11(10)12(17)18/h1-4H,5-9H2
InChIKeyPJBIQLAOWKALKS-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 115773466) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID115773466
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CCOCC(F)(F)F
InChIInChI=1S/C13H14F3NO2/c14-13(15,16)9-19-8-7-17-6-5-10-3-1-2-4-11(10)12(17)18/h1-4H,5-9H2
InChIKeyPJBIQLAOWKALKS-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methylbutoxy)ethyl]-3,4-dihydroisoquinolin-1-one
CID 104501223
2-[2-(1-oxo-3,4-dihydroisoquinolin-2-yl)ethoxy]acetic acid
CID 83084684
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336995
2-[2-(2-methylpropoxy)ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 106458025
2-(3-pyrrolidin-1-ylpropyl)-3,4-dihydroisoquinolin-1-one
CID 115773441
2-[2-(4-methylpiperazin-1-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 115873461
2-(4,4-dimethylpentyl)-3,4-dihydroisoquinolin-1-one
CID 114210266
2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 115773461
2-(3-hydroxy-4-methoxybutyl)-3,4-dihydroisoquinolin-1-one
CID 114163555
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
2-(2-sulfanylethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104526917
2-(cyclopropylmethyl)-3,4-dihydroisoquinolin-1-one
CID 70927083

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one (CID 115773466) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CCOCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is PJBIQLAOWKALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c14-13(15,16)9-19-8-7-17-6-5-10-3-1-2-4-11(10)12(17)18/h1-4H,5-9H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 273.25 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 115773466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).