[4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride

C13H12BF4IO — CID 163850053

IUPAC[4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride
SMILESFB(F)F.OCc1ccc([I+]c2ccccc2)cc1.[F-]
InChIInChI=1S/C13H12IO.BF3.FH/c15-10-11-6-8-13(9-7-11)14-12-4-2-1-3-5-12;2-1(3)4;/h1-9,15H,10H2;;1H/q+1;;/p-1
InChIKeyOTPHPCLQBGTSSG-UHFFFAOYSA-M
MW397.95 g/mol
LogP-2.81
Rot. Bonds3

About [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride

[4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride (PubChem CID 163850053) has the molecular formula C13H12BF4IO and a molecular weight of 397.95 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride
PubChem CID163850053
Molecular FormulaC13H12BF4IO
Molecular Weight397.95 g/mol
Exact Mass398.00
IUPAC Name[4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride
SMILESFB(F)F.OCc1ccc([I+]c2ccccc2)cc1.[F-]
InChIInChI=1S/C13H12IO.BF3.FH/c15-10-11-6-8-13(9-7-11)14-12-4-2-1-3-5-12;2-1(3)4;/h1-9,15H,10H2;;1H/q+1;;/p-1
InChIKeyOTPHPCLQBGTSSG-UHFFFAOYSA-M
XLogP-2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 5-2.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride?
The IUPAC name of [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride (CID 163850053) is [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride is FB(F)F.OCc1ccc([I+]c2ccccc2)cc1.[F-].
What is the InChIKey of [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride?
The InChIKey is OTPHPCLQBGTSSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12IO.BF3.FH/c15-10-11-6-8-13(9-7-11)14-12-4-2-1-3-5-12;2-1(3)4;/h1-9,15H,10H2;;1H/q+1;;/p-1.
What are the key properties of [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride?
[4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride has a molecular weight of 397.95 g/mol, XLogP of -2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-phenyliodanium;trifluoroborane;fluoride is sourced from PubChem (CID 163850053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).