[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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Related Compounds

methyl 3-bromo-2-(3,4-difluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-4-carboxylate
CID 169249301
[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169249652
[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid
CID 169249268
6-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(1,3-oxazol-2-yl)-1H-pyridin-4-one
CID 169250650
6-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-pyridin-4-one
CID 169250512
2-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-4-phenylmethoxy-1,6-naphthyridine
CID 170522863
3-bromo-2-(4-fluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)pyridine
CID 169249031
[2,3-difluoro-6-(methoxymethoxy)phenyl]boronic acid
CID 138987194
5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169249254
(4R)-4-[6-[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]-2-methyl-4-oxo-1H-pyridin-3-yl]-1,3-oxazolidin-2-one
CID 169250713
tert-butyl 6-(3,4-difluoro-2-methylphenoxy)-2-methyl-3-(trifluoromethyl)benzoate
CID 154643784
tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169249145

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).