[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid

C13H8BClF5NO3 — CID 169249652

IUPAC[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCc1c(Oc2nc(C(F)(F)F)c(Cl)cc2B(O)O)ccc(F)c1F
InChIInChI=1S/C13H8BClF5NO3/c1-5-9(3-2-8(16)10(5)17)24-12-6(14(22)23)4-7(15)11(21-12)13(18,19)20/h2-4,22-23H,1H3
InChIKeyVLMSURMLADCVQQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.81
Rot. Bonds3

About [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid

[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 169249652) has the molecular formula C13H8BClF5NO3 and a molecular weight of 367.47 g/mol. Its IUPAC name is [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID169249652
Molecular FormulaC13H8BClF5NO3
Molecular Weight367.47 g/mol
Exact Mass367.02
IUPAC Name[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCc1c(Oc2nc(C(F)(F)F)c(Cl)cc2B(O)O)ccc(F)c1F
InChIInChI=1S/C13H8BClF5NO3/c1-5-9(3-2-8(16)10(5)17)24-12-6(14(22)23)4-7(15)11(21-12)13(18,19)20/h2-4,22-23H,1H3
InChIKeyVLMSURMLADCVQQ-UHFFFAOYSA-N
XLogP2.81
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.81
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

5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169249254
methyl 5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 169249507
3-chloro-6-(3,4-difluoro-2-methylphenoxy)-2-(trifluoromethyl)pyridine
CID 175955629
[2-(3,4-difluoro-2-methylphenoxy)quinolin-3-yl]boronic acid
CID 169249268
[2-(3,4-difluoro-2-methylphenoxy)-4-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169249198
tert-butyl N-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169249145
[5-chloro-2-(trifluoromethyl)phenyl]boronic acid
CID 46736817
4,8-dichloro-5-methoxy-3-methyl-2-(trifluoromethyl)quinoline
CID 63744411
ethyl 2-[2-(3,4-difluoro-2-methylphenoxy)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250850
(5-chloro-2-methoxy-6-methyl-3-pyridinyl)boronic acid
CID 91658787
[6-fluoro-2-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 91882927
4-chloro-5,7,8-trifluoro-3-methyl-2-(trifluoromethyl)quinoline
CID 63744575

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 169249652) is [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid is Cc1c(Oc2nc(C(F)(F)F)c(Cl)cc2B(O)O)ccc(F)c1F.
What is the InChIKey of [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is VLMSURMLADCVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BClF5NO3/c1-5-9(3-2-8(16)10(5)17)24-12-6(14(22)23)4-7(15)11(21-12)13(18,19)20/h2-4,22-23H,1H3.
What are the key properties of [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
[5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 367.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(3,4-difluoro-2-methylphenoxy)-6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 169249652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).