1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one

C15H17F3N2O2 — CID 163219191

IUPAC1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
SMILESCCC(C)n1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H17F3N2O2/c1-3-9(2)20-13-8-10(15(16,17)18)4-5-11(13)14(22)12(19-20)6-7-21/h4-5,8-9,21H,3,6-7H2,1-2H3
InChIKeyUPRQOCJSPNBUJY-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.92
Rot. Bonds4

About 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one

1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one (PubChem CID 163219191) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
PubChem CID163219191
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one
SMILESCCC(C)n1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C15H17F3N2O2/c1-3-9(2)20-13-8-10(15(16,17)18)4-5-11(13)14(22)12(19-20)6-7-21/h4-5,8-9,21H,3,6-7H2,1-2H3
InChIKeyUPRQOCJSPNBUJY-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The IUPAC name of 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one (CID 163219191) is 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one.
What is the SMILES notation for 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The canonical SMILES for 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one is CCC(C)n1nc(CCO)c(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
The InChIKey is UPRQOCJSPNBUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-3-9(2)20-13-8-10(15(16,17)18)4-5-11(13)14(22)12(19-20)6-7-21/h4-5,8-9,21H,3,6-7H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one?
1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one has a molecular weight of 314.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-hydroxyethyl)-7-(trifluoromethyl)cinnolin-4-one is sourced from PubChem (CID 163219191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).