3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one

C12H15F3N2O — CID 90162142

IUPAC3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one
SMILESCC(C)n1nc(C(F)F)c2c1C(C)(F)CCC2=O
InChIInChI=1S/C12H15F3N2O/c1-6(2)17-10-8(9(16-17)11(13)14)7(18)4-5-12(10,3)15/h6,11H,4-5H2,1-3H3
InChIKeySQLFRXHEQZNSMA-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.56
Rot. Bonds2

About 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one

3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one (PubChem CID 90162142) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one
PubChem CID90162142
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one
SMILESCC(C)n1nc(C(F)F)c2c1C(C)(F)CCC2=O
InChIInChI=1S/C12H15F3N2O/c1-6(2)17-10-8(9(16-17)11(13)14)7(18)4-5-12(10,3)15/h6,11H,4-5H2,1-3H3
InChIKeySQLFRXHEQZNSMA-UHFFFAOYSA-N
XLogP3.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one?
The IUPAC name of 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one (CID 90162142) is 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one.
What is the SMILES notation for 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one?
The canonical SMILES for 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one is CC(C)n1nc(C(F)F)c2c1C(C)(F)CCC2=O.
What is the InChIKey of 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one?
The InChIKey is SQLFRXHEQZNSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-6(2)17-10-8(9(16-17)11(13)14)7(18)4-5-12(10,3)15/h6,11H,4-5H2,1-3H3.
What are the key properties of 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one?
3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one has a molecular weight of 260.26 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-7-fluoro-7-methyl-1-propan-2-yl-5,6-dihydroindazol-4-one is sourced from PubChem (CID 90162142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).