[5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid

C16H14BF2N3O3 — CID 162682520

IUPAC[5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid
SMILESCc1cc(OC(F)F)c(-c2ccc3c(N)cnnc3c2)cc1B(O)O
InChIInChI=1S/C16H14BF2N3O3/c1-8-4-15(25-16(18)19)11(6-12(8)17(23)24)9-2-3-10-13(20)7-21-22-14(10)5-9/h2-7,16,23-24H,1H3,(H2,20,22)
InChIKeyJSOKJETWBTWDBB-UHFFFAOYSA-N
MW345.11 g/mol
LogP1.47
Rot. Bonds4

About [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid

[5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid (PubChem CID 162682520) has the molecular formula C16H14BF2N3O3 and a molecular weight of 345.11 g/mol. Its IUPAC name is [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid
PubChem CID162682520
Molecular FormulaC16H14BF2N3O3
Molecular Weight345.11 g/mol
Exact Mass345.11
IUPAC Name[5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid
SMILESCc1cc(OC(F)F)c(-c2ccc3c(N)cnnc3c2)cc1B(O)O
InChIInChI=1S/C16H14BF2N3O3/c1-8-4-15(25-16(18)19)11(6-12(8)17(23)24)9-2-3-10-13(20)7-21-22-14(10)5-9/h2-7,16,23-24H,1H3,(H2,20,22)
InChIKeyJSOKJETWBTWDBB-UHFFFAOYSA-N
XLogP1.47
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 ≤ 51.47
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 [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid?
The IUPAC name of [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid (CID 162682520) is [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid.
What is the SMILES notation for [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid?
The canonical SMILES for [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid is Cc1cc(OC(F)F)c(-c2ccc3c(N)cnnc3c2)cc1B(O)O.
What is the InChIKey of [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid?
The InChIKey is JSOKJETWBTWDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF2N3O3/c1-8-4-15(25-16(18)19)11(6-12(8)17(23)24)9-2-3-10-13(20)7-21-22-14(10)5-9/h2-7,16,23-24H,1H3,(H2,20,22).
What are the key properties of [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid?
[5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid has a molecular weight of 345.11 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminocinnolin-7-yl)-4-(difluoromethoxy)-2-methylphenyl]boronic acid is sourced from PubChem (CID 162682520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).