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

C17H12F3NO — CID 144586770

IUPAC6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C17H12F3NO/c1-11-2-7-15-12(10-11)8-9-21(16(15)22)14-5-3-13(4-6-14)17(18,19)20/h2-10H,1H3
InChIKeyVZASVTKQHLININ-UHFFFAOYSA-N
MW303.28 g/mol
LogP4.32
Rot. Bonds1

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

6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 144586770) has the molecular formula C17H12F3NO and a molecular weight of 303.28 g/mol. Its IUPAC name is 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID144586770
Molecular FormulaC17H12F3NO
Molecular Weight303.28 g/mol
Exact Mass303.09
IUPAC Name6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESCc1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C17H12F3NO/c1-11-2-7-15-12(10-11)8-9-21(16(15)22)14-5-3-13(4-6-14)17(18,19)20/h2-10H,1H3
InChIKeyVZASVTKQHLININ-UHFFFAOYSA-N
XLogP4.32
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 144586770) is 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is Cc1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is VZASVTKQHLININ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3NO/c1-11-2-7-15-12(10-11)8-9-21(16(15)22)14-5-3-13(4-6-14)17(18,19)20/h2-10H,1H3.
What are the key properties of 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 303.28 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 144586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).