4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one

C13H19F6IN2O3 — CID 139925637

IUPAC4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
SMILESCOCC(CC(F)(F)F)N1CC(I)N(C(COC)CC(F)(F)F)C1=O
InChIInChI=1S/C13H19F6IN2O3/c1-24-6-8(3-12(14,15)16)21-5-10(20)22(11(21)23)9(7-25-2)4-13(17,18)19/h8-10H,3-7H2,1-2H3
InChIKeyAYGVUAVJXWSAFZ-UHFFFAOYSA-N
MW492.20 g/mol
LogP3.42
Rot. Bonds8

About 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one

4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one (PubChem CID 139925637) has the molecular formula C13H19F6IN2O3 and a molecular weight of 492.20 g/mol. Its IUPAC name is 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one.

Molecular Properties

Compound Name4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
PubChem CID139925637
Molecular FormulaC13H19F6IN2O3
Molecular Weight492.20 g/mol
Exact Mass492.03
IUPAC Name4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
SMILESCOCC(CC(F)(F)F)N1CC(I)N(C(COC)CC(F)(F)F)C1=O
InChIInChI=1S/C13H19F6IN2O3/c1-24-6-8(3-12(14,15)16)21-5-10(20)22(11(21)23)9(7-25-2)4-13(17,18)19/h8-10H,3-7H2,1-2H3
InChIKeyAYGVUAVJXWSAFZ-UHFFFAOYSA-N
XLogP3.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Fluoro-3-(2-methoxyethyl)-1-(1-methoxypropan-2-yl)imidazolidin-2-one
CID 139925648
4-Fluoro-5-iodo-1,3-bis(2-methoxyethyl)imidazolidin-2-one
CID 139925650
1-(2-Methoxyethyl)-3-(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
CID 139925654
1-(2-Methoxyethyl)-3-[1,1,1-trifluoro-3-(trifluoromethoxy)butan-2-yl]imidazolidin-2-one
CID 139925658
1-(2-Methoxypentan-3-yl)-3-[2-(trifluoromethoxy)ethyl]-4-(trifluoromethyl)imidazolidin-2-one
CID 139925666
4,4-Dibromo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one
CID 139925668
4-Methyl-1,3-bis[2-(trifluoromethoxy)ethyl]imidazolidin-2-one
CID 139925670
4,4,5-Trifluoro-1,3-bis(2-methoxypentan-3-yl)imidazolidin-2-one
CID 139925687
1-(2-Ethoxyethyl)-4,4,5,5-tetrafluoro-3-(4-methoxyhexan-3-yl)imidazolidin-2-one
CID 139925696
4-Fluoro-1,3-bis(2-methoxyethyl)-4,5-dimethylimidazolidin-2-one
CID 139925697
4-Iodo-3-(2-methoxyethyl)-1-(1,1,1-trifluoro-3-methoxy-2-methylbutan-2-yl)imidazolidin-2-one
CID 139925727
1,3-Bis(1,1-difluoro-2-methoxyethyl)-4-fluoro-5-iodoimidazolidin-2-one
CID 139925729

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
The IUPAC name of 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one (CID 139925637) is 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one.
What is the SMILES notation for 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
The canonical SMILES for 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one is COCC(CC(F)(F)F)N1CC(I)N(C(COC)CC(F)(F)F)C1=O.
What is the InChIKey of 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
The InChIKey is AYGVUAVJXWSAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6IN2O3/c1-24-6-8(3-12(14,15)16)21-5-10(20)22(11(21)23)9(7-25-2)4-13(17,18)19/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one?
4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one has a molecular weight of 492.20 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,3-bis(4,4,4-trifluoro-1-methoxybutan-2-yl)imidazolidin-2-one is sourced from PubChem (CID 139925637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).