phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide

C13H9BrF3I — CID 171372621

IUPACphenyl-[3-(trifluoromethyl)phenyl]iodanium bromide
SMILESFC(F)(F)c1cccc([I+]c2ccccc2)c1.[Br-]
InChIInChI=1S/C13H9F3I.BrH/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;/h1-9H;1H/q+1;/p-1
InChIKeyVJKKLNHKWNSSML-UHFFFAOYSA-M
MW429.02 g/mol
LogP-2.16
Rot. Bonds2

About phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide

phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide (PubChem CID 171372621) has the molecular formula C13H9BrF3I and a molecular weight of 429.02 g/mol. Its IUPAC name is phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide.

Molecular Properties

Compound Namephenyl-[3-(trifluoromethyl)phenyl]iodanium bromide
PubChem CID171372621
Molecular FormulaC13H9BrF3I
Molecular Weight429.02 g/mol
Exact Mass427.89
IUPAC Namephenyl-[3-(trifluoromethyl)phenyl]iodanium bromide
SMILESFC(F)(F)c1cccc([I+]c2ccccc2)c1.[Br-]
InChIInChI=1S/C13H9F3I.BrH/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;/h1-9H;1H/q+1;/p-1
InChIKeyVJKKLNHKWNSSML-UHFFFAOYSA-M
XLogP-2.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.02
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(trifluoromethyl)phenyl]iodanium tetrafluoroborate
CID 155979684
(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]iodanium hexafluorophosphate
CID 46901790
aniline;3-(trifluoromethyl)aniline
CID 160634583
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
trifluoromethylbenzene;dihydrochloride
CID 171928889
phosphane;trifluoromethylbenzene
CID 175486194
1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
ethane;bis(trifluoromethylbenzene)
CID 142912000
1-[bromo(diphenyl)methyl]-4-(trifluoromethyl)benzene
CID 154308793
(3-formylphenyl)-phenyliodanium bromide
CID 53495995

Frequently Asked Questions

What is the IUPAC name of phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide?
The IUPAC name of phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide (CID 171372621) is phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide.
What is the SMILES notation for phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide?
The canonical SMILES for phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide is FC(F)(F)c1cccc([I+]c2ccccc2)c1.[Br-].
What is the InChIKey of phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide?
The InChIKey is VJKKLNHKWNSSML-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3I.BrH/c14-13(15,16)10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;/h1-9H;1H/q+1;/p-1.
What are the key properties of phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide?
phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide has a molecular weight of 429.02 g/mol, XLogP of -2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(trifluoromethyl)phenyl]iodanium bromide is sourced from PubChem (CID 171372621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).