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

C16H10F3NO2 — CID 71375592

IUPAC5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(C(F)(F)F)cc2)c2c(O)cccc12
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)10-6-4-9(5-7-10)12-8-20-15(22)11-2-1-3-13(21)14(11)12/h1-8,21H,(H,20,22)
InChIKeyRJJWVVYUHULXLH-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.92
Rot. Bonds1

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

5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 71375592) has the molecular formula C16H10F3NO2 and a molecular weight of 305.25 g/mol. Its IUPAC name is 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID71375592
Molecular FormulaC16H10F3NO2
Molecular Weight305.25 g/mol
Exact Mass305.07
IUPAC Name5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2ccc(C(F)(F)F)cc2)c2c(O)cccc12
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)10-6-4-9(5-7-10)12-8-20-15(22)11-2-1-3-13(21)14(11)12/h1-8,21H,(H,20,22)
InChIKeyRJJWVVYUHULXLH-UHFFFAOYSA-N
XLogP3.92
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 71375592) is 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]cc(-c2ccc(C(F)(F)F)cc2)c2c(O)cccc12.
What is the InChIKey of 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is RJJWVVYUHULXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)10-6-4-9(5-7-10)12-8-20-15(22)11-2-1-3-13(21)14(11)12/h1-8,21H,(H,20,22).
What are the key properties of 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 305.25 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71375592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).