[2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid

C11H9BF2N2O4 — CID 142581061

IUPAC[2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(Oc2cccc(OC(F)F)c2)nc1
InChIInChI=1S/C11H9BF2N2O4/c13-10(14)19-8-2-1-3-9(4-8)20-11-15-5-7(6-16-11)12(17)18/h1-6,10,17-18H
InChIKeyXJABZLVAAZZMDU-UHFFFAOYSA-N
MW282.01 g/mol
LogP0.55
Rot. Bonds5

About [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid

[2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid (PubChem CID 142581061) has the molecular formula C11H9BF2N2O4 and a molecular weight of 282.01 g/mol. Its IUPAC name is [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid
PubChem CID142581061
Molecular FormulaC11H9BF2N2O4
Molecular Weight282.01 g/mol
Exact Mass282.06
IUPAC Name[2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(Oc2cccc(OC(F)F)c2)nc1
InChIInChI=1S/C11H9BF2N2O4/c13-10(14)19-8-2-1-3-9(4-8)20-11-15-5-7(6-16-11)12(17)18/h1-6,10,17-18H
InChIKeyXJABZLVAAZZMDU-UHFFFAOYSA-N
XLogP0.55
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.01
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[3-(difluoromethoxy)phenoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 131700011
[6-(3-methoxyphenoxy)-3-pyridinyl]boronic acid
CID 74890632
2-bromo-6-[3-(difluoromethoxy)phenoxy]pyridine
CID 166791204
[4-(difluoromethoxy)phenyl]boronic acid;ethane
CID 169213308
CID 171643489
CID 171643489
[3-(difluoromethoxy)phenyl]methanol
CID 2736994
5-chloro-2-(3-methoxyphenoxy)pyrimidine
CID 71402141
2-[3-(difluoromethoxy)phenoxy]benzonitrile
CID 23001279
[3-(difluoromethoxy)phenyl]-pyridin-3-ylmethanone
CID 114963185
5-chloro-N-[2-(3-fluorophenoxy)pyrimidin-5-yl]pentanamide
CID 162507399
[3-(difluoromethoxy)phenyl]-(6-methyl-3-pyridinyl)methanone
CID 114971543
1-[3-(difluoromethoxy)phenyl]-2-(5-methyl-2-pyridinyl)ethanol
CID 66460527

Frequently Asked Questions

What is the IUPAC name of [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid (CID 142581061) is [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid is OB(O)c1cnc(Oc2cccc(OC(F)F)c2)nc1.
What is the InChIKey of [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid?
The InChIKey is XJABZLVAAZZMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BF2N2O4/c13-10(14)19-8-2-1-3-9(4-8)20-11-15-5-7(6-16-11)12(17)18/h1-6,10,17-18H.
What are the key properties of [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid?
[2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid has a molecular weight of 282.01 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(difluoromethoxy)phenoxy]pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 142581061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).