[2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium

C15H24F3INO+ — CID 102091906

IUPAC[2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium
SMILESCCCCN(C)C1=C([I+]CC(F)(F)F)C(=O)CC(C)(C)C1
InChIInChI=1S/C15H24F3INO/c1-5-6-7-20(4)11-8-14(2,3)9-12(21)13(11)19-10-15(16,17)18/h5-10H2,1-4H3/q+1
InChIKeyVIOZITDSPOEXDE-UHFFFAOYSA-N
MW418.26 g/mol
LogP0.97
Rot. Bonds6

About [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium

[2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium (PubChem CID 102091906) has the molecular formula C15H24F3INO+ and a molecular weight of 418.26 g/mol. Its IUPAC name is [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium.

Molecular Properties

Compound Name[2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium
PubChem CID102091906
Molecular FormulaC15H24F3INO+
Molecular Weight418.26 g/mol
Exact Mass418.08
IUPAC Name[2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium
SMILESCCCCN(C)C1=C([I+]CC(F)(F)F)C(=O)CC(C)(C)C1
InChIInChI=1S/C15H24F3INO/c1-5-6-7-20(4)11-8-14(2,3)9-12(21)13(11)19-10-15(16,17)18/h5-10H2,1-4H3/q+1
InChIKeyVIOZITDSPOEXDE-UHFFFAOYSA-N
XLogP0.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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 [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium?
The IUPAC name of [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium (CID 102091906) is [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium.
What is the SMILES notation for [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium?
The canonical SMILES for [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium is CCCCN(C)C1=C([I+]CC(F)(F)F)C(=O)CC(C)(C)C1.
What is the InChIKey of [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium?
The InChIKey is VIOZITDSPOEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3INO/c1-5-6-7-20(4)11-8-14(2,3)9-12(21)13(11)19-10-15(16,17)18/h5-10H2,1-4H3/q+1.
What are the key properties of [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium?
[2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium has a molecular weight of 418.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(methyl)amino]-4,4-dimethyl-6-oxocyclohexen-1-yl]-(2,2,2-trifluoroethyl)iodanium is sourced from PubChem (CID 102091906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).