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

C15H14F2N2O — CID 66793296

IUPAC5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole
SMILESFC(F)C#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C15H14F2N2O/c16-14(17)7-5-11-4-6-13-12(9-11)10-18-19(13)15-3-1-2-8-20-15/h4,6,9-10,14-15H,1-3,8H2
InChIKeyFGAOZPNRDPPDTI-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.35
Rot. Bonds1

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

5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole (PubChem CID 66793296) has the molecular formula C15H14F2N2O and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole
PubChem CID66793296
Molecular FormulaC15H14F2N2O
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole
SMILESFC(F)C#Cc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C15H14F2N2O/c16-14(17)7-5-11-4-6-13-12(9-11)10-18-19(13)15-3-1-2-8-20-15/h4,6,9-10,14-15H,1-3,8H2
InChIKeyFGAOZPNRDPPDTI-UHFFFAOYSA-N
XLogP3.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.35
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 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole?
The IUPAC name of 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole (CID 66793296) is 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole is FC(F)C#Cc1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole?
The InChIKey is FGAOZPNRDPPDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O/c16-14(17)7-5-11-4-6-13-12(9-11)10-18-19(13)15-3-1-2-8-20-15/h4,6,9-10,14-15H,1-3,8H2.
What are the key properties of 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole?
5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole has a molecular weight of 276.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluoroprop-1-ynyl)-1-(oxan-2-yl)indazole is sourced from PubChem (CID 66793296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).