[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid

C8H9BF3NO3 — CID 64565282

IUPAC[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCCC(F)(F)F)c1
InChIInChI=1S/C8H9BF3NO3/c10-8(11,12)1-2-16-7-3-6(9(14)15)4-13-5-7/h3-5,14-15H,1-2H2
InChIKeyDTNLZSAYSXHVRV-UHFFFAOYSA-N
MW234.97 g/mol
LogP0.09
Rot. Bonds4

About [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid

[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid (PubChem CID 64565282) has the molecular formula C8H9BF3NO3 and a molecular weight of 234.97 g/mol. Its IUPAC name is [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid
PubChem CID64565282
Molecular FormulaC8H9BF3NO3
Molecular Weight234.97 g/mol
Exact Mass235.06
IUPAC Name[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid
SMILESOB(O)c1cncc(OCCC(F)(F)F)c1
InChIInChI=1S/C8H9BF3NO3/c10-8(11,12)1-2-16-7-3-6(9(14)15)4-13-5-7/h3-5,14-15H,1-2H2
InChIKeyDTNLZSAYSXHVRV-UHFFFAOYSA-N
XLogP0.09
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.97
LogP ≤ 50.09
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-(3-methylbut-3-enoxy)-3-pyridinyl]boronic acid
CID 114472984
5-(3,3,3-trifluoropropoxy)pyridine-3-carboxylic acid
CID 64553523
[5-[4-[(5-borono-3-pyridinyl)oxy]but-2-enoxy]-3-pyridinyl]boronic acid
CID 70960856
5-(4,4,4-trifluorobutoxy)pyridin-3-amine
CID 104536992
[5-[(5-methyl-3-pyridinyl)methoxy]-3-pyridinyl]boronic acid
CID 102881795
[5-(phenylmethoxymethoxy)-3-pyridinyl]boronic acid
CID 102939984
[5-(3-phenylprop-2-enoxy)-3-pyridinyl]boronic acid
CID 77022530
[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride
CID 67218913
[5-[(5-methyloxolan-2-yl)methoxy]-3-pyridinyl]boronic acid
CID 103135576
3-(3,3,3-trifluoropropoxy)quinoline
CID 102846999
(5-cyclobutyloxy-3-pyridinyl)boronic acid
CID 66521116
4-borono-2-(3,3,3-trifluoropropoxy)benzoic acid
CID 131873409

Frequently Asked Questions

What is the IUPAC name of [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid?
The IUPAC name of [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid (CID 64565282) is [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid?
The canonical SMILES for [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid is OB(O)c1cncc(OCCC(F)(F)F)c1.
What is the InChIKey of [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid?
The InChIKey is DTNLZSAYSXHVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF3NO3/c10-8(11,12)1-2-16-7-3-6(9(14)15)4-13-5-7/h3-5,14-15H,1-2H2.
What are the key properties of [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid?
[5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid has a molecular weight of 234.97 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,3,3-trifluoropropoxy)-3-pyridinyl]boronic acid is sourced from PubChem (CID 64565282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).