[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid

C14H12BF3N2O3 — CID 70369992

IUPAC[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid
SMILESN#Cc1c(B(O)O)n(C2CCC2)c2cc(OC(F)F)c(F)cc12
InChIInChI=1S/C14H12BF3N2O3/c16-10-4-8-9(6-19)13(15(21)22)20(7-2-1-3-7)11(8)5-12(10)23-14(17)18/h4-5,7,14,21-22H,1-3H2
InChIKeySNKODFVEDQREDT-UHFFFAOYSA-N
MW324.07 g/mol
LogP1.66
Rot. Bonds4

About [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid

[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid (PubChem CID 70369992) has the molecular formula C14H12BF3N2O3 and a molecular weight of 324.07 g/mol. Its IUPAC name is [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid.

Molecular Properties

Compound Name[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid
PubChem CID70369992
Molecular FormulaC14H12BF3N2O3
Molecular Weight324.07 g/mol
Exact Mass324.09
IUPAC Name[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid
SMILESN#Cc1c(B(O)O)n(C2CCC2)c2cc(OC(F)F)c(F)cc12
InChIInChI=1S/C14H12BF3N2O3/c16-10-4-8-9(6-19)13(15(21)22)20(7-2-1-3-7)11(8)5-12(10)23-14(17)18/h4-5,7,14,21-22H,1-3H2
InChIKeySNKODFVEDQREDT-UHFFFAOYSA-N
XLogP1.66
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.07
LogP ≤ 51.66
H-Bond Donors ≤ 52
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 [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid?
The IUPAC name of [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid (CID 70369992) is [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid.
What is the SMILES notation for [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid?
The canonical SMILES for [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid is N#Cc1c(B(O)O)n(C2CCC2)c2cc(OC(F)F)c(F)cc12.
What is the InChIKey of [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid?
The InChIKey is SNKODFVEDQREDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BF3N2O3/c16-10-4-8-9(6-19)13(15(21)22)20(7-2-1-3-7)11(8)5-12(10)23-14(17)18/h4-5,7,14,21-22H,1-3H2.
What are the key properties of [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid?
[3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid has a molecular weight of 324.07 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-1-cyclobutyl-6-(difluoromethoxy)-5-fluoroindol-2-yl]boronic acid is sourced from PubChem (CID 70369992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).