1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole

C15H13F3N2O — CID 66793163

IUPAC1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole
SMILESFC(F)(F)C#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)7-6-11-4-5-13-12(9-11)10-19-20(13)14-3-1-2-8-21-14/h4-5,9-10,14H,1-3,8H2
InChIKeySZKSLLVDENPXBS-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.65
Rot. Bonds1

About 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole

1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole (PubChem CID 66793163) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole
PubChem CID66793163
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole
SMILESFC(F)(F)C#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)7-6-11-4-5-13-12(9-11)10-19-20(13)14-3-1-2-8-21-14/h4-5,9-10,14H,1-3,8H2
InChIKeySZKSLLVDENPXBS-UHFFFAOYSA-N
XLogP3.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole?
The IUPAC name of 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole (CID 66793163) is 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole.
What is the SMILES notation for 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole?
The canonical SMILES for 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole is FC(F)(F)C#Cc1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole?
The InChIKey is SZKSLLVDENPXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)7-6-11-4-5-13-12(9-11)10-19-20(13)14-3-1-2-8-21-14/h4-5,9-10,14H,1-3,8H2.
What are the key properties of 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole?
1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole has a molecular weight of 294.28 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-5-(3,3,3-trifluoroprop-1-ynyl)indazole is sourced from PubChem (CID 66793163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).