1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one

C12H10F3NO2 — CID 138975128

IUPAC1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one
SMILESCCOc1[nH]c(=O)cc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H10F3NO2/c1-2-18-11-9-4-3-8(12(13,14)15)5-7(9)6-10(17)16-11/h3-6H,2H2,1H3,(H,16,17)
InChIKeyVGTLPYHYMMUBRP-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.95
Rot. Bonds2

About 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one

1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one (PubChem CID 138975128) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one
PubChem CID138975128
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one
SMILESCCOc1[nH]c(=O)cc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H10F3NO2/c1-2-18-11-9-4-3-8(12(13,14)15)5-7(9)6-10(17)16-11/h3-6H,2H2,1H3,(H,16,17)
InChIKeyVGTLPYHYMMUBRP-UHFFFAOYSA-N
XLogP2.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-8-fluoro-2H-isoquinolin-3-one
CID 138974315
1-ethoxy-7-fluoro-2H-isoquinolin-3-one
CID 138974695
1-methoxy-2H-isoquinolin-3-one
CID 126737660
6-(difluoromethoxy)-5-propan-2-yl-1H-pyridin-2-one
CID 176611274
6-bromo-1-ethoxy-2H-isoquinolin-3-one
CID 138974387
6-chloro-1-ethoxy-2H-isoquinolin-3-one
CID 138974970
1-ethoxy-2H-isoquinolin-3-one
CID 168330143
4-(Difluoromethyl)-6-methoxy-5-methylpyridin-2-ol
CID 118801364
4-(Difluoromethyl)-6-methoxy-5-(trifluoromethyl)pyridin-2-ol
CID 118811657
4-(Difluoromethyl)-5-methyl-6-(trifluoromethoxy)pyridin-2-ol
CID 118841027
5-(difluoromethyl)-4-fluoro-6-methoxy-1H-pyridin-2-one
CID 130079267
5-(difluoromethyl)-6-methoxy-4-methyl-1H-pyridin-2-one
CID 130083155

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one?
The IUPAC name of 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one (CID 138975128) is 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one?
The canonical SMILES for 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one is CCOc1[nH]c(=O)cc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one?
The InChIKey is VGTLPYHYMMUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-2-18-11-9-4-3-8(12(13,14)15)5-7(9)6-10(17)16-11/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one?
1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one has a molecular weight of 257.21 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-6-(trifluoromethyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 138975128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).