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

C17H16F4N2O — CID 22733043

IUPAC3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(-c3ccccc3F)nn(CC(F)(F)F)c21
InChIInChI=1S/C17H16F4N2O/c1-16(2)8-7-12(24)13-14(10-5-3-4-6-11(10)18)22-23(15(13)16)9-17(19,20)21/h3-6H,7-9H2,1-2H3
InChIKeyNGCYUDMXFNSUTI-UHFFFAOYSA-N
MW340.32 g/mol
LogP4.51
Rot. Bonds2

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

3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (PubChem CID 22733043) has the molecular formula C17H16F4N2O and a molecular weight of 340.32 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
PubChem CID22733043
Molecular FormulaC17H16F4N2O
Molecular Weight340.32 g/mol
Exact Mass340.12
IUPAC Name3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one
SMILESCC1(C)CCC(=O)c2c(-c3ccccc3F)nn(CC(F)(F)F)c21
InChIInChI=1S/C17H16F4N2O/c1-16(2)8-7-12(24)13-14(10-5-3-4-6-11(10)18)22-23(15(13)16)9-17(19,20)21/h3-6H,7-9H2,1-2H3
InChIKeyNGCYUDMXFNSUTI-UHFFFAOYSA-N
XLogP4.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The IUPAC name of 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one (CID 22733043) is 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is CC1(C)CCC(=O)c2c(-c3ccccc3F)nn(CC(F)(F)F)c21.
What is the InChIKey of 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
The InChIKey is NGCYUDMXFNSUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N2O/c1-16(2)8-7-12(24)13-14(10-5-3-4-6-11(10)18)22-23(15(13)16)9-17(19,20)21/h3-6H,7-9H2,1-2H3.
What are the key properties of 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one?
3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one has a molecular weight of 340.32 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-7,7-dimethyl-1-(2,2,2-trifluoroethyl)-5,6-dihydroindazol-4-one is sourced from PubChem (CID 22733043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).