6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one

C16H11F3N2O — CID 155234088

IUPAC6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESNc1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)11-1-4-13(5-2-11)21-8-7-10-9-12(20)3-6-14(10)15(21)22/h1-9H,20H2
InChIKeyUOMWDRFCYPPACN-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.59
Rot. Bonds1

About 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one

6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 155234088) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID155234088
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESNc1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C16H11F3N2O/c17-16(18,19)11-1-4-13(5-2-11)21-8-7-10-9-12(20)3-6-14(10)15(21)22/h1-9H,20H2
InChIKeyUOMWDRFCYPPACN-UHFFFAOYSA-N
XLogP3.59
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 155234088) is 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is Nc1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is UOMWDRFCYPPACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-16(18,19)11-1-4-13(5-2-11)21-8-7-10-9-12(20)3-6-14(10)15(21)22/h1-9H,20H2.
What are the key properties of 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 304.27 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 155234088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).