4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C9H11F3N2O — CID 178099526

IUPAC4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)c1ccnn(CC(F)(F)F)c1=O
InChIInChI=1S/C9H11F3N2O/c1-6(2)7-3-4-13-14(8(7)15)5-9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyJYGASZPWGOCRTH-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.93
Rot. Bonds2

About 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 178099526) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID178099526
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)c1ccnn(CC(F)(F)F)c1=O
InChIInChI=1S/C9H11F3N2O/c1-6(2)7-3-4-13-14(8(7)15)5-9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyJYGASZPWGOCRTH-UHFFFAOYSA-N
XLogP1.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-enyl]pyridazin-3-one
CID 143974369
2-Methyl-4-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one
CID 170587438
2-Methyl-4-propan-2-yl-6-(trifluoromethyl)pyridazin-3-one
CID 170588729
4-[(2S)-but-3-en-2-yl]-2-methyl-6-(trifluoromethyl)pyridazin-3-one
CID 170589116
5-Tert-butyl-2-(2,2-difluoroethyl)pyridazin-3-one
CID 176827802
2-(2,2-Difluoroethyl)-4-propan-2-ylpyridazin-3-one
CID 178099321
4-Ethyl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 178099390
6-Methyl-2,4-di(propan-2-yl)pyridazin-3-one
CID 15054347
4-Methyl-2-propyl-6-(trifluoromethyl)pyridazin-3-one
CID 162611344
4-Tert-butyl-2-methylpyridazin-3-one
CID 59598335
2-Tert-butyl-4-propan-2-ylpyridazin-3-one
CID 59802706
2,4-Di(propan-2-yl)pyridazin-3-one
CID 60102693

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 178099526) is 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)c1ccnn(CC(F)(F)F)c1=O.
What is the InChIKey of 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is JYGASZPWGOCRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6(2)7-3-4-13-14(8(7)15)5-9(10,11)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 220.19 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 178099526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).