8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one

C12H10F3NO2 — CID 175345907

IUPAC8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(OC(CF)C(F)F)c12
InChIInChI=1S/C12H10F3NO2/c13-6-9(11(14)15)18-8-3-1-2-7-4-5-16-12(17)10(7)8/h1-5,9,11H,6H2,(H,16,17)
InChIKeyQKSRTOHOBXVVPR-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.51
Rot. Bonds4

About 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one

8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one (PubChem CID 175345907) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
PubChem CID175345907
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cccc(OC(CF)C(F)F)c12
InChIInChI=1S/C12H10F3NO2/c13-6-9(11(14)15)18-8-3-1-2-7-4-5-16-12(17)10(7)8/h1-5,9,11H,6H2,(H,16,17)
InChIKeyQKSRTOHOBXVVPR-UHFFFAOYSA-N
XLogP2.51
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-oxo-2-phenylethoxy)isoquinolin-1(2H)-one
CID 25015515
N-[2-(3,4-dimethylphenoxy)ethyl]-2-methoxybenzamide
CID 2252719
N-methyl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3523397
Flualamide
CID 71836
5-Methoxy-1,2-dihydroisoquinolin-1-one
CID 928820
8-methoxy-3,4-dihydroisoquinolin-1(2H)-one
CID 12950745
N-Methyl-2-(Tetrahydro-2h-Pyran-4-Yloxy)benzamide
CID 24229807
5-Benzoyloxy-1(2H)-isoquinolinone
CID 659976
7,8-dimethoxy-2H-isoquinolin-1-one
CID 82276324
N-Ethyl-2-(2-propen-1-yloxy)benzamide
CID 45054
2-Benzyl-8-methoxyisoquinolin-1-one
CID 127037097
N-(2-oxo-1H-pyridin-4-yl)-2-phenoxy-4-(trifluoromethyl)benzamide
CID 90034787

Frequently Asked Questions

What is the IUPAC name of 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
The IUPAC name of 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one (CID 175345907) is 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one.
What is the SMILES notation for 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
The canonical SMILES for 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one is O=c1[nH]ccc2cccc(OC(CF)C(F)F)c12.
What is the InChIKey of 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
The InChIKey is QKSRTOHOBXVVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c13-6-9(11(14)15)18-8-3-1-2-7-4-5-16-12(17)10(7)8/h1-5,9,11H,6H2,(H,16,17).
What are the key properties of 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one?
8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one has a molecular weight of 257.21 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1,3-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one is sourced from PubChem (CID 175345907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).