[3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid

C16H14BF2N3O3 — CID 162682453

IUPAC[3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid
SMILESCC(F)(F)Oc1ccc(B(O)O)cc1-c1ccc2c(N)cnnc2c1
InChIInChI=1S/C16H14BF2N3O3/c1-16(18,19)25-15-5-3-10(17(23)24)7-12(15)9-2-4-11-13(20)8-21-22-14(11)6-9/h2-8,23-24H,1H3,(H2,20,22)
InChIKeyAFCXAYWRUBYVNN-UHFFFAOYSA-N
MW345.11 g/mol
LogP1.55
Rot. Bonds4

About [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid

[3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid (PubChem CID 162682453) has the molecular formula C16H14BF2N3O3 and a molecular weight of 345.11 g/mol. Its IUPAC name is [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid
PubChem CID162682453
Molecular FormulaC16H14BF2N3O3
Molecular Weight345.11 g/mol
Exact Mass345.11
IUPAC Name[3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid
SMILESCC(F)(F)Oc1ccc(B(O)O)cc1-c1ccc2c(N)cnnc2c1
InChIInChI=1S/C16H14BF2N3O3/c1-16(18,19)25-15-5-3-10(17(23)24)7-12(15)9-2-4-11-13(20)8-21-22-14(11)6-9/h2-8,23-24H,1H3,(H2,20,22)
InChIKeyAFCXAYWRUBYVNN-UHFFFAOYSA-N
XLogP1.55
TPSA101.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.11
LogP ≤ 51.55
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-(1,1-difluoroethoxy)phenyl]boronic acid?
The IUPAC name of [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid (CID 162682453) is [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid?
The canonical SMILES for [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid is CC(F)(F)Oc1ccc(B(O)O)cc1-c1ccc2c(N)cnnc2c1.
What is the InChIKey of [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid?
The InChIKey is AFCXAYWRUBYVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF2N3O3/c1-16(18,19)25-15-5-3-10(17(23)24)7-12(15)9-2-4-11-13(20)8-21-22-14(11)6-9/h2-8,23-24H,1H3,(H2,20,22).
What are the key properties of [3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid?
[3-(4-aminocinnolin-7-yl)-4-(1,1-difluoroethoxy)phenyl]boronic acid has a molecular weight of 345.11 g/mol, XLogP of 1.55, 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-(1,1-difluoroethoxy)phenyl]boronic acid is sourced from PubChem (CID 162682453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).