2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one

C9H11F3N2O — CID 70121294

IUPAC2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one
SMILESO=C1CCCC2NN(CC(F)(F)F)C=C12
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)5-14-4-6-7(13-14)2-1-3-8(6)15/h4,7,13H,1-3,5H2
InChIKeyWNGMUOOHWXJCGW-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.37
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one

2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 70121294) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID70121294
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one
SMILESO=C1CCCC2NN(CC(F)(F)F)C=C12
InChIInChI=1S/C9H11F3N2O/c10-9(11,12)5-14-4-6-7(13-14)2-1-3-8(6)15/h4,7,13H,1-3,5H2
InChIKeyWNGMUOOHWXJCGW-UHFFFAOYSA-N
XLogP1.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one (CID 70121294) is 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one is O=C1CCCC2NN(CC(F)(F)F)C=C12.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is WNGMUOOHWXJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c10-9(11,12)5-14-4-6-7(13-14)2-1-3-8(6)15/h4,7,13H,1-3,5H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one?
2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 220.19 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-5,6,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 70121294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).