[2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid

C9H11BF3NO3 — CID 53216367

IUPAC[2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCCCOc1ncc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C9H11BF3NO3/c1-2-3-17-8-7(10(15)16)4-6(5-14-8)9(11,12)13/h4-5,15-16H,2-3H2,1H3
InChIKeyXUPVKTJXWXMARY-UHFFFAOYSA-N
MW249.00 g/mol
LogP0.57
Rot. Bonds4

About [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid

[2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 53216367) has the molecular formula C9H11BF3NO3 and a molecular weight of 249.00 g/mol. Its IUPAC name is [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID53216367
Molecular FormulaC9H11BF3NO3
Molecular Weight249.00 g/mol
Exact Mass249.08
IUPAC Name[2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESCCCOc1ncc(C(F)(F)F)cc1B(O)O
InChIInChI=1S/C9H11BF3NO3/c1-2-3-17-8-7(10(15)16)4-6(5-14-8)9(11,12)13/h4-5,15-16H,2-3H2,1H3
InChIKeyXUPVKTJXWXMARY-UHFFFAOYSA-N
XLogP0.57
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.00
LogP ≤ 50.57
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

[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 53484303
3-chloro-2-ethoxy-5-(trifluoromethyl)pyridine
CID 71058681
[2-decoxy-5-(trifluoromethyl)phenyl]boronic acid
CID 150144384
1,1,1,3,3,3-hexafluoro-2-(6-propoxy-3-pyridinyl)propan-2-ol
CID 88561399
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
3-methyl-2-(3-propoxy-4-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66663269
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethylurea
CID 71994502
(2-butoxy-3-pyridinyl)boronic acid
CID 56776625
3-propoxy-5-(trifluoromethyl)phenol
CID 118342805
2-propoxy-5-[1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]pyridine
CID 141194663
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111667107
1,1,1-trifluoro-2-[2-propoxy-5-(trifluoromethyl)phenyl]propan-2-ol
CID 83949751

Frequently Asked Questions

What is the IUPAC name of [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 53216367) is [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid is CCCOc1ncc(C(F)(F)F)cc1B(O)O.
What is the InChIKey of [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is XUPVKTJXWXMARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF3NO3/c1-2-3-17-8-7(10(15)16)4-6(5-14-8)9(11,12)13/h4-5,15-16H,2-3H2,1H3.
What are the key properties of [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid?
[2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 249.00 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-propoxy-5-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 53216367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).