3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole

C15H21F3N2O — CID 89062194

IUPAC3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole
SMILESC=C(OCC)c1nn(CC(F)(F)F)c2c1CCC(C)(C)C2
InChIInChI=1S/C15H21F3N2O/c1-5-21-10(2)13-11-6-7-14(3,4)8-12(11)20(19-13)9-15(16,17)18/h2,5-9H2,1,3-4H3
InChIKeyXEQUENVZNWUALC-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.97
Rot. Bonds4

About 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole

3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole (PubChem CID 89062194) has the molecular formula C15H21F3N2O and a molecular weight of 302.34 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole.

Molecular Properties

Compound Name3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole
PubChem CID89062194
Molecular FormulaC15H21F3N2O
Molecular Weight302.34 g/mol
Exact Mass302.16
IUPAC Name3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole
SMILESC=C(OCC)c1nn(CC(F)(F)F)c2c1CCC(C)(C)C2
InChIInChI=1S/C15H21F3N2O/c1-5-21-10(2)13-11-6-7-14(3,4)8-12(11)20(19-13)9-15(16,17)18/h2,5-9H2,1,3-4H3
InChIKeyXEQUENVZNWUALC-UHFFFAOYSA-N
XLogP3.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole?
The IUPAC name of 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole (CID 89062194) is 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole.
What is the SMILES notation for 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole?
The canonical SMILES for 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole is C=C(OCC)c1nn(CC(F)(F)F)c2c1CCC(C)(C)C2.
What is the InChIKey of 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole?
The InChIKey is XEQUENVZNWUALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O/c1-5-21-10(2)13-11-6-7-14(3,4)8-12(11)20(19-13)9-15(16,17)18/h2,5-9H2,1,3-4H3.
What are the key properties of 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole?
3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole has a molecular weight of 302.34 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)-6,6-dimethyl-1-(2,2,2-trifluoroethyl)-5,7-dihydro-4H-indazole is sourced from PubChem (CID 89062194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).