[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid

C7H8BF2NO3 — CID 177254543

IUPAC[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid
SMILESCc1cc(OB(O)O)cnc1C(F)F
InChIInChI=1S/C7H8BF2NO3/c1-4-2-5(14-8(12)13)3-11-6(4)7(9)10/h2-3,7,12-13H,1H3
InChIKeyWXHCTLZNHVKWJK-UHFFFAOYSA-N
MW202.95 g/mol
LogP0.68
Rot. Bonds3

About [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid

[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid (PubChem CID 177254543) has the molecular formula C7H8BF2NO3 and a molecular weight of 202.95 g/mol. Its IUPAC name is [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid.

Molecular Properties

Compound Name[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid
PubChem CID177254543
Molecular FormulaC7H8BF2NO3
Molecular Weight202.95 g/mol
Exact Mass203.06
IUPAC Name[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid
SMILESCc1cc(OB(O)O)cnc1C(F)F
InChIInChI=1S/C7H8BF2NO3/c1-4-2-5(14-8(12)13)3-11-6(4)7(9)10/h2-3,7,12-13H,1H3
InChIKeyWXHCTLZNHVKWJK-UHFFFAOYSA-N
XLogP0.68
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.95
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid?
The IUPAC name of [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid (CID 177254543) is [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid.
What is the SMILES notation for [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid?
The canonical SMILES for [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid is Cc1cc(OB(O)O)cnc1C(F)F.
What is the InChIKey of [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid?
The InChIKey is WXHCTLZNHVKWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF2NO3/c1-4-2-5(14-8(12)13)3-11-6(4)7(9)10/h2-3,7,12-13H,1H3.
What are the key properties of [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid?
[6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid has a molecular weight of 202.95 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethyl)-5-methyl-3-pyridinyl]oxyboronic acid is sourced from PubChem (CID 177254543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).