[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium

C8H7BF6O2+2 — CID 163462437

IUPAC[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
SMILES[OH2+]B([OH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H/p+2
InChIKeyBPTABBGLHGBJQR-UHFFFAOYSA-P
MW259.94 g/mol
LogP0.87
Rot. Bonds1

About [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium

[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium (PubChem CID 163462437) has the molecular formula C8H7BF6O2+2 and a molecular weight of 259.94 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium.

Molecular Properties

Compound Name[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
PubChem CID163462437
Molecular FormulaC8H7BF6O2+2
Molecular Weight259.94 g/mol
Exact Mass260.04
IUPAC Name[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium
SMILES[OH2+]B([OH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H/p+2
InChIKeyBPTABBGLHGBJQR-UHFFFAOYSA-P
XLogP0.87
TPSA45.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.94
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis[3,5-bis(trifluoromethyl)phenyl]-methylborane
CID 142545370
CID 87457276
CID 87457276
bis[3,5-bis(trifluoromethyl)phenyl]-pyrrol-1-ylborane
CID 142515292
bis[3,5-bis(trifluoromethyl)phenyl]-propan-2-yloxyborane
CID 142545368
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
CID 87101400
CID 10890130
CID 10890130
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
[3,5-bis(trifluoromethyl)phenyl]-dioxidoborane;bis(tritert-butylazanium)
CID 141210356
[3,5-bis(trifluoromethyl)phenyl]boronic acid;triethylsilane
CID 175349856
1-[[3,5-bis(trifluoromethyl)phenyl]sulfanylamino]sulfanyl-3,5-bis(trifluoromethyl)benzene
CID 163299178
formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium?
The IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium (CID 163462437) is [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium?
The canonical SMILES for [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium is [OH2+]B([OH2+])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium?
The InChIKey is BPTABBGLHGBJQR-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16)17/h1-3,16-17H/p+2.
What are the key properties of [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium?
[[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium has a molecular weight of 259.94 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)phenyl]-oxonioboranyl]oxidanium is sourced from PubChem (CID 163462437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).