1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one

C11H13F3N2O — CID 46899840

IUPAC1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one
SMILESCn1nc(C(F)(F)F)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C11H13F3N2O/c1-10(2)4-6-8(7(17)5-10)9(11(12,13)14)15-16(6)3/h4-5H2,1-3H3
InChIKeyBBDYTSDBTZQOFG-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.59
Rot. Bonds

About 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one

1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one (PubChem CID 46899840) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one
PubChem CID46899840
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one
SMILESCn1nc(C(F)(F)F)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C11H13F3N2O/c1-10(2)4-6-8(7(17)5-10)9(11(12,13)14)15-16(6)3/h4-5H2,1-3H3
InChIKeyBBDYTSDBTZQOFG-UHFFFAOYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one?
The IUPAC name of 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one (CID 46899840) is 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one?
The canonical SMILES for 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one is Cn1nc(C(F)(F)F)c2c1CC(C)(C)CC2=O.
What is the InChIKey of 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one?
The InChIKey is BBDYTSDBTZQOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-10(2)4-6-8(7(17)5-10)9(11(12,13)14)15-16(6)3/h4-5H2,1-3H3.
What are the key properties of 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one?
1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one has a molecular weight of 246.23 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,6-trimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one is sourced from PubChem (CID 46899840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).