iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane

C8H9F3I2 — CID 162598801

IUPACiodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane
SMILESCI(I)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H9F3I2/c1-13(12)7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyOMDIUQRZGORPFA-UHFFFAOYSA-N
MW415.96 g/mol
LogP4.29
Rot. Bonds1

About iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane

iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane (PubChem CID 162598801) has the molecular formula C8H9F3I2 and a molecular weight of 415.96 g/mol. Its IUPAC name is iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane.

Molecular Properties

Compound Nameiodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane
PubChem CID162598801
Molecular FormulaC8H9F3I2
Molecular Weight415.96 g/mol
Exact Mass415.87
IUPAC Nameiodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane
SMILESCI(I)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H9F3I2/c1-13(12)7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3
InChIKeyOMDIUQRZGORPFA-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.96
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane?
The IUPAC name of iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane (CID 162598801) is iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane.
What is the SMILES notation for iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane?
The canonical SMILES for iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane is CI(I)C1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane?
The InChIKey is OMDIUQRZGORPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3I2/c1-13(12)7-4-2-6(3-5-7)8(9,10)11/h2-4,7H,5H2,1H3.
What are the key properties of iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane?
iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane has a molecular weight of 415.96 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iodo-methyl-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-λ3-iodane is sourced from PubChem (CID 162598801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).