(4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane

C14H12F3IO — CID 159539134

IUPAC(4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane
SMILESCOc1ccc(I(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C14H12F3IO/c1-19-13-9-7-12(8-10-13)18(14(15,16)17)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyMDYXIJJVFAFHNI-UHFFFAOYSA-N
MW380.15 g/mol
LogP4.76
Rot. Bonds3

About (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane

(4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane (PubChem CID 159539134) has the molecular formula C14H12F3IO and a molecular weight of 380.15 g/mol. Its IUPAC name is (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane.

Molecular Properties

Compound Name(4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane
PubChem CID159539134
Molecular FormulaC14H12F3IO
Molecular Weight380.15 g/mol
Exact Mass379.99
IUPAC Name(4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane
SMILESCOc1ccc(I(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C14H12F3IO/c1-19-13-9-7-12(8-10-13)18(14(15,16)17)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyMDYXIJJVFAFHNI-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane?
The IUPAC name of (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane (CID 159539134) is (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane.
What is the SMILES notation for (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane?
The canonical SMILES for (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane is COc1ccc(I(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane?
The InChIKey is MDYXIJJVFAFHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3IO/c1-19-13-9-7-12(8-10-13)18(14(15,16)17)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane?
(4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane has a molecular weight of 380.15 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-phenyl-(trifluoromethyl)-λ3-iodane is sourced from PubChem (CID 159539134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).