5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one

C16H11F3N2O — CID 90203180

IUPAC5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
SMILESNc1cccc2c1CC(c1ccccc1C(F)(F)F)=NC2=O
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-6-2-1-4-10(12)14-8-11-9(15(22)21-14)5-3-7-13(11)20/h1-7H,8,20H2
InChIKeyWEJDQUQWQZSQEQ-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.47
Rot. Bonds1

About 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one

5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one (PubChem CID 90203180) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
PubChem CID90203180
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
SMILESNc1cccc2c1CC(c1ccccc1C(F)(F)F)=NC2=O
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)12-6-2-1-4-10(12)14-8-11-9(15(22)21-14)5-3-7-13(11)20/h1-7H,8,20H2
InChIKeyWEJDQUQWQZSQEQ-UHFFFAOYSA-N
XLogP3.47
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
The IUPAC name of 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one (CID 90203180) is 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
The canonical SMILES for 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one is Nc1cccc2c1CC(c1ccccc1C(F)(F)F)=NC2=O.
What is the InChIKey of 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
The InChIKey is WEJDQUQWQZSQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)12-6-2-1-4-10(12)14-8-11-9(15(22)21-14)5-3-7-13(11)20/h1-7H,8,20H2.
What are the key properties of 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one?
5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one has a molecular weight of 304.27 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one is sourced from PubChem (CID 90203180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).