1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole

C19H24BF3N2O3 — CID 138755832

IUPAC1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole
SMILESCC1(C)OB(c2c(C(F)(F)F)ccc3c2cnn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C19H24BF3N2O3/c1-17(2)18(3,4)28-20(27-17)16-12-11-24-25(15-7-5-6-10-26-15)14(12)9-8-13(16)19(21,22)23/h8-9,11,15H,5-7,10H2,1-4H3
InChIKeyPNDKLDSSCZAZNG-UHFFFAOYSA-N
MW396.22 g/mol
LogP4.05
Rot. Bonds2

About 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole

1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole (PubChem CID 138755832) has the molecular formula C19H24BF3N2O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole.

Molecular Properties

Compound Name1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole
PubChem CID138755832
Molecular FormulaC19H24BF3N2O3
Molecular Weight396.22 g/mol
Exact Mass396.18
IUPAC Name1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole
SMILESCC1(C)OB(c2c(C(F)(F)F)ccc3c2cnn3C2CCCCO2)OC1(C)C
InChIInChI=1S/C19H24BF3N2O3/c1-17(2)18(3,4)28-20(27-17)16-12-11-24-25(15-7-5-6-10-26-15)14(12)9-8-13(16)19(21,22)23/h8-9,11,15H,5-7,10H2,1-4H3
InChIKeyPNDKLDSSCZAZNG-UHFFFAOYSA-N
XLogP4.05
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole?
The IUPAC name of 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole (CID 138755832) is 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole.
What is the SMILES notation for 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole?
The canonical SMILES for 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole is CC1(C)OB(c2c(C(F)(F)F)ccc3c2cnn3C2CCCCO2)OC1(C)C.
What is the InChIKey of 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole?
The InChIKey is PNDKLDSSCZAZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BF3N2O3/c1-17(2)18(3,4)28-20(27-17)16-12-11-24-25(15-7-5-6-10-26-15)14(12)9-8-13(16)19(21,22)23/h8-9,11,15H,5-7,10H2,1-4H3.
What are the key properties of 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole?
1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole has a molecular weight of 396.22 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)indazole is sourced from PubChem (CID 138755832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).