[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid

C7H7BF3NO3 — CID 131699870

IUPAC[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cnccc1OCC(F)(F)F
InChIInChI=1S/C7H7BF3NO3/c9-7(10,11)4-15-6-1-2-12-3-5(6)8(13)14/h1-3,13-14H,4H2
InChIKeyDNPNSVJOPWTTGO-UHFFFAOYSA-N
MW220.94 g/mol
LogP-0.30
Rot. Bonds3

About [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid

[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid (PubChem CID 131699870) has the molecular formula C7H7BF3NO3 and a molecular weight of 220.94 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid
PubChem CID131699870
Molecular FormulaC7H7BF3NO3
Molecular Weight220.94 g/mol
Exact Mass221.05
IUPAC Name[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cnccc1OCC(F)(F)F
InChIInChI=1S/C7H7BF3NO3/c9-7(10,11)4-15-6-1-2-12-3-5(6)8(13)14/h1-3,13-14H,4H2
InChIKeyDNPNSVJOPWTTGO-UHFFFAOYSA-N
XLogP-0.30
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.94
LogP ≤ 5-0.30
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

4-Methoxypyridine N-oxide
CID 70743
3-Iodo-4-methoxypyridine
CID 902131
4-Methoxypyridine
CID 69278
4-Ethoxypyridine n-oxide
CID 252479
4-Ethoxypyridine
CID 141781
4-(Prop-2-YN-1-yloxy)pyridine
CID 12355699
2-Fluoro-4-methoxypyridine
CID 21464361
4-Methoxypyridine N-oxide hydrate
CID 16212293
4-[2-(Aziridin-1-yl)ethoxy]pyridine
CID 268714
Pyridinium, 4-methoxy-1-methyl-
CID 181751
4-Acetoxypyridine
CID 311756
4-Ethenoxypyridine
CID 15102885

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid (CID 131699870) is [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid is OB(O)c1cnccc1OCC(F)(F)F.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid?
The InChIKey is DNPNSVJOPWTTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF3NO3/c9-7(10,11)4-15-6-1-2-12-3-5(6)8(13)14/h1-3,13-14H,4H2.
What are the key properties of [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid?
[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid has a molecular weight of 220.94 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)-3-pyridinyl]boronic acid is sourced from PubChem (CID 131699870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).