[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid

C15H11BF3N3O3 — CID 162682297

IUPAC[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid
SMILESNc1cnnc2cc(-c3c(OC(F)F)ccc(B(O)O)c3F)ccc12
InChIInChI=1S/C15H11BF3N3O3/c17-14-9(16(23)24)3-4-12(25-15(18)19)13(14)7-1-2-8-10(20)6-21-22-11(8)5-7/h1-6,15,23-24H,(H2,20,22)
InChIKeyFXPMKYCWEIYJSE-UHFFFAOYSA-N
MW349.08 g/mol
LogP1.30
Rot. Bonds4

About [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid

[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid (PubChem CID 162682297) has the molecular formula C15H11BF3N3O3 and a molecular weight of 349.08 g/mol. Its IUPAC name is [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid
PubChem CID162682297
Molecular FormulaC15H11BF3N3O3
Molecular Weight349.08 g/mol
Exact Mass349.08
IUPAC Name[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid
SMILESNc1cnnc2cc(-c3c(OC(F)F)ccc(B(O)O)c3F)ccc12
InChIInChI=1S/C15H11BF3N3O3/c17-14-9(16(23)24)3-4-12(25-15(18)19)13(14)7-1-2-8-10(20)6-21-22-11(8)5-7/h1-6,15,23-24H,(H2,20,22)
InChIKeyFXPMKYCWEIYJSE-UHFFFAOYSA-N
XLogP1.30
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.08
LogP ≤ 51.30
H-Bond Donors ≤ 53
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 [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid?
The IUPAC name of [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid (CID 162682297) is [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid.
What is the SMILES notation for [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid?
The canonical SMILES for [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid is Nc1cnnc2cc(-c3c(OC(F)F)ccc(B(O)O)c3F)ccc12.
What is the InChIKey of [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid?
The InChIKey is FXPMKYCWEIYJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF3N3O3/c17-14-9(16(23)24)3-4-12(25-15(18)19)13(14)7-1-2-8-10(20)6-21-22-11(8)5-7/h1-6,15,23-24H,(H2,20,22).
What are the key properties of [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid?
[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid has a molecular weight of 349.08 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-fluorophenyl]boronic acid is sourced from PubChem (CID 162682297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).