5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one

C11H8F3NO2 — CID 165441704

IUPAC5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C11H8F3NO2/c1-17-8-4-2-3-6-7(8)5-9(11(12,13)14)15-10(6)16/h2-5H,1H3,(H,15,16)
InChIKeyLAFOSLHZKRXLMK-UHFFFAOYSA-N
MW243.18 g/mol
LogP2.56
Rot. Bonds1

About 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one

5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one (PubChem CID 165441704) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
PubChem CID165441704
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCOc1cccc2c(=O)[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C11H8F3NO2/c1-17-8-4-2-3-6-7(8)5-9(11(12,13)14)15-10(6)16/h2-5H,1H3,(H,15,16)
InChIKeyLAFOSLHZKRXLMK-UHFFFAOYSA-N
XLogP2.56
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The IUPAC name of 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one (CID 165441704) is 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one is COc1cccc2c(=O)[nH]c(C(F)(F)F)cc12.
What is the InChIKey of 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The InChIKey is LAFOSLHZKRXLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO2/c1-17-8-4-2-3-6-7(8)5-9(11(12,13)14)15-10(6)16/h2-5H,1H3,(H,15,16).
What are the key properties of 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one has a molecular weight of 243.18 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 165441704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).