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

C15H12BF2N3O3 — CID 162682184

IUPAC[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3OC(F)F)ccc12
InChIInChI=1S/C15H12BF2N3O3/c17-15(18)24-14-4-2-9(16(22)23)6-11(14)8-1-3-10-12(19)7-20-21-13(10)5-8/h1-7,15,22-23H,(H2,19,21)
InChIKeyZNBNETQTIAMOPI-UHFFFAOYSA-N
MW331.09 g/mol
LogP1.16
Rot. Bonds4

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

[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid (PubChem CID 162682184) has the molecular formula C15H12BF2N3O3 and a molecular weight of 331.09 g/mol. Its IUPAC name is [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid
PubChem CID162682184
Molecular FormulaC15H12BF2N3O3
Molecular Weight331.09 g/mol
Exact Mass331.09
IUPAC Name[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid
SMILESNc1cnnc2cc(-c3cc(B(O)O)ccc3OC(F)F)ccc12
InChIInChI=1S/C15H12BF2N3O3/c17-15(18)24-14-4-2-9(16(22)23)6-11(14)8-1-3-10-12(19)7-20-21-13(10)5-8/h1-7,15,22-23H,(H2,19,21)
InChIKeyZNBNETQTIAMOPI-UHFFFAOYSA-N
XLogP1.16
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.09
LogP ≤ 51.16
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)phenyl]boronic acid?
The IUPAC name of [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid (CID 162682184) is [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid is Nc1cnnc2cc(-c3cc(B(O)O)ccc3OC(F)F)ccc12.
What is the InChIKey of [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid?
The InChIKey is ZNBNETQTIAMOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF2N3O3/c17-15(18)24-14-4-2-9(16(22)23)6-11(14)8-1-3-10-12(19)7-20-21-13(10)5-8/h1-7,15,22-23H,(H2,19,21).
What are the key properties of [3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid?
[3-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)phenyl]boronic acid has a molecular weight of 331.09 g/mol, XLogP of 1.16, 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)phenyl]boronic acid is sourced from PubChem (CID 162682184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).