4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

C13H12F3NO — CID 90169151

IUPAC4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
SMILESCCc1cn(CC(F)(F)F)c(=O)c2ccccc12
InChIInChI=1S/C13H12F3NO/c1-2-9-7-17(8-13(14,15)16)12(18)11-6-4-3-5-10(9)11/h3-7H,2,8H2,1H3
InChIKeyHVSGXUIJACEJKD-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.13
Rot. Bonds2

About 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one

4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (PubChem CID 90169151) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
PubChem CID90169151
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one
SMILESCCc1cn(CC(F)(F)F)c(=O)c2ccccc12
InChIInChI=1S/C13H12F3NO/c1-2-9-7-17(8-13(14,15)16)12(18)11-6-4-3-5-10(9)11/h3-7H,2,8H2,1H3
InChIKeyHVSGXUIJACEJKD-UHFFFAOYSA-N
XLogP3.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The IUPAC name of 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one (CID 90169151) is 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one.
What is the SMILES notation for 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The canonical SMILES for 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is CCc1cn(CC(F)(F)F)c(=O)c2ccccc12.
What is the InChIKey of 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
The InChIKey is HVSGXUIJACEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-2-9-7-17(8-13(14,15)16)12(18)11-6-4-3-5-10(9)11/h3-7H,2,8H2,1H3.
What are the key properties of 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one?
4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one has a molecular weight of 255.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2,2,2-trifluoroethyl)isoquinolin-1-one is sourced from PubChem (CID 90169151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).