[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid

C14H11BF5NO3 — CID 169249198

IUPAC[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCc1c(Oc2ncc(C(F)(F)F)c(C)c2B(O)O)ccc(F)c1F
InChIInChI=1S/C14H11BF5NO3/c1-6-8(14(18,19)20)5-21-13(11(6)15(22)23)24-10-4-3-9(16)12(17)7(10)2/h3-5,22-23H,1-2H3
InChIKeyIFQINXAXIKORMV-UHFFFAOYSA-N
MW347.05 g/mol
LogP2.47
Rot. Bonds3

About [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid

[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 169249198) has the molecular formula C14H11BF5NO3 and a molecular weight of 347.05 g/mol. Its IUPAC name is [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID169249198
Molecular FormulaC14H11BF5NO3
Molecular Weight347.05 g/mol
Exact Mass347.08
IUPAC Name[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCc1c(Oc2ncc(C(F)(F)F)c(C)c2B(O)O)ccc(F)c1F
InChIInChI=1S/C14H11BF5NO3/c1-6-8(14(18,19)20)5-21-13(11(6)15(22)23)24-10-4-3-9(16)12(17)7(10)2/h3-5,22-23H,1-2H3
InChIKeyIFQINXAXIKORMV-UHFFFAOYSA-N
XLogP2.47
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.05
LogP ≤ 52.47
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 [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 169249198) is [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid is Cc1c(Oc2ncc(C(F)(F)F)c(C)c2B(O)O)ccc(F)c1F.
What is the InChIKey of [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is IFQINXAXIKORMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BF5NO3/c1-6-8(14(18,19)20)5-21-13(11(6)15(22)23)24-10-4-3-9(16)12(17)7(10)2/h3-5,22-23H,1-2H3.
What are the key properties of [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 347.05 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 169249198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).