bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate

C14H8BF10I — CID 155979684

IUPACbis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate
SMILESFC(F)(F)c1cccc([I+]c2cccc(C(F)(F)F)c2)c1.F[B-](F)(F)F
InChIInChI=1S/C14H8F6I.BF4/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20;2-1(3,4)5/h1-8H;/q+1;-1
InChIKeyAQJGREJOLKBHMO-UHFFFAOYSA-N
MW503.91 g/mol
LogP3.15
Rot. Bonds2

About bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate

bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate (PubChem CID 155979684) has the molecular formula C14H8BF10I and a molecular weight of 503.91 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate
PubChem CID155979684
Molecular FormulaC14H8BF10I
Molecular Weight503.91 g/mol
Exact Mass503.96
IUPAC Namebis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate
SMILESFC(F)(F)c1cccc([I+]c2cccc(C(F)(F)F)c2)c1.F[B-](F)(F)F
InChIInChI=1S/C14H8F6I.BF4/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20;2-1(3,4)5/h1-8H;/q+1;-1
InChIKeyAQJGREJOLKBHMO-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.91
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate?
The IUPAC name of bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate (CID 155979684) is bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate.
What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate?
The canonical SMILES for bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate is FC(F)(F)c1cccc([I+]c2cccc(C(F)(F)F)c2)c1.F[B-](F)(F)F.
What is the InChIKey of bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate?
The InChIKey is AQJGREJOLKBHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6I.BF4/c15-13(16,17)9-3-1-5-11(7-9)21-12-6-2-4-10(8-12)14(18,19)20;2-1(3,4)5/h1-8H;/q+1;-1.
What are the key properties of bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate?
bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate has a molecular weight of 503.91 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate is sourced from PubChem (CID 155979684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).