[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid

C17H16BF3N2O4 — CID 171568226

IUPAC[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid
SMILESOB(O)c1c(-c2ccco2)c(C(F)(F)F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C17H16BF3N2O4/c19-17(20,21)11-8-12-10(9-22-23(12)14-5-1-2-6-27-14)16(18(24)25)15(11)13-4-3-7-26-13/h3-4,7-9,14,24-25H,1-2,5-6H2
InChIKeyQFAYJKBERRMUDN-UHFFFAOYSA-N
MW380.13 g/mol
LogP2.69
Rot. Bonds3

About [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid

[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid (PubChem CID 171568226) has the molecular formula C17H16BF3N2O4 and a molecular weight of 380.13 g/mol. Its IUPAC name is [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid.

Molecular Properties

Compound Name[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid
PubChem CID171568226
Molecular FormulaC17H16BF3N2O4
Molecular Weight380.13 g/mol
Exact Mass380.12
IUPAC Name[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid
SMILESOB(O)c1c(-c2ccco2)c(C(F)(F)F)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C17H16BF3N2O4/c19-17(20,21)11-8-12-10(9-22-23(12)14-5-1-2-6-27-14)16(18(24)25)15(11)13-4-3-7-26-13/h3-4,7-9,14,24-25H,1-2,5-6H2
InChIKeyQFAYJKBERRMUDN-UHFFFAOYSA-N
XLogP2.69
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.13
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid?
The IUPAC name of [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid (CID 171568226) is [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid.
What is the SMILES notation for [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid?
The canonical SMILES for [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid is OB(O)c1c(-c2ccco2)c(C(F)(F)F)cc2c1cnn2C1CCCCO1.
What is the InChIKey of [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid?
The InChIKey is QFAYJKBERRMUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BF3N2O4/c19-17(20,21)11-8-12-10(9-22-23(12)14-5-1-2-6-27-14)16(18(24)25)15(11)13-4-3-7-26-13/h3-4,7-9,14,24-25H,1-2,5-6H2.
What are the key properties of [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid?
[5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid has a molecular weight of 380.13 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1-(oxan-2-yl)-6-(trifluoromethyl)indazol-4-yl]boronic acid is sourced from PubChem (CID 171568226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).