3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one

C18H19F3N2O — CID 22732841

IUPAC3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(Cc3ccccc3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C18H19F3N2O/c1-17(2)9-8-14-15(16(17)24)13(10-12-6-4-3-5-7-12)22-23(14)11-18(19,20)21/h3-7H,8-11H2,1-2H3
InChIKeyRYINRAPLBJAQRT-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.19
Rot. Bonds3

About 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one

3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (PubChem CID 22732841) has the molecular formula C18H19F3N2O and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
PubChem CID22732841
Molecular FormulaC18H19F3N2O
Molecular Weight336.36 g/mol
Exact Mass336.14
IUPAC Name3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one
SMILESCC1(C)CCc2c(c(Cc3ccccc3)nn2CC(F)(F)F)C1=O
InChIInChI=1S/C18H19F3N2O/c1-17(2)9-8-14-15(16(17)24)13(10-12-6-4-3-5-7-12)22-23(14)11-18(19,20)21/h3-7H,8-11H2,1-2H3
InChIKeyRYINRAPLBJAQRT-UHFFFAOYSA-N
XLogP4.19
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one (CID 22732841) is 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is CC1(C)CCc2c(c(Cc3ccccc3)nn2CC(F)(F)F)C1=O.
What is the InChIKey of 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
The InChIKey is RYINRAPLBJAQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O/c1-17(2)9-8-14-15(16(17)24)13(10-12-6-4-3-5-7-12)22-23(14)11-18(19,20)21/h3-7H,8-11H2,1-2H3.
What are the key properties of 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one?
3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one has a molecular weight of 336.36 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,5-dimethyl-1-(2,2,2-trifluoroethyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 22732841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).