[2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid

C13H8BF6NO3 — CID 87406203

IUPAC[2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid
SMILESOB(O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C13H8BF6NO3/c15-12(16,17)11-6-8(14(22)23)5-10(21-11)7-2-1-3-9(4-7)24-13(18,19)20/h1-6,22-23H
InChIKeyOJWQMQBCCNSHFL-UHFFFAOYSA-N
MW351.01 g/mol
LogP2.35
Rot. Bonds3

About [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid

[2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid (PubChem CID 87406203) has the molecular formula C13H8BF6NO3 and a molecular weight of 351.01 g/mol. Its IUPAC name is [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid.

Molecular Properties

Compound Name[2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid
PubChem CID87406203
Molecular FormulaC13H8BF6NO3
Molecular Weight351.01 g/mol
Exact Mass351.05
IUPAC Name[2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid
SMILESOB(O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(C(F)(F)F)c1
InChIInChI=1S/C13H8BF6NO3/c15-12(16,17)11-6-8(14(22)23)5-10(21-11)7-2-1-3-9(4-7)24-13(18,19)20/h1-6,22-23H
InChIKeyOJWQMQBCCNSHFL-UHFFFAOYSA-N
XLogP2.35
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.01
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid?
The IUPAC name of [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid (CID 87406203) is [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid.
What is the SMILES notation for [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid?
The canonical SMILES for [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid is OB(O)c1cc(-c2cccc(OC(F)(F)F)c2)nc(C(F)(F)F)c1.
What is the InChIKey of [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid?
The InChIKey is OJWQMQBCCNSHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BF6NO3/c15-12(16,17)11-6-8(14(22)23)5-10(21-11)7-2-1-3-9(4-7)24-13(18,19)20/h1-6,22-23H.
What are the key properties of [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid?
[2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid has a molecular weight of 351.01 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)-4-pyridinyl]boronic acid is sourced from PubChem (CID 87406203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).