1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine

C9H12F7IN2O2 — CID 139932606

IUPAC1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine
SMILESCOCC(F)(F)N1C(F)C(I)N(C(F)(F)COC)C1(F)F
InChIInChI=1S/C9H12F7IN2O2/c1-20-3-7(11,12)18-5(10)6(17)19(9(18,15)16)8(13,14)4-21-2/h5-6H,3-4H2,1-2H3
InChIKeyAYRVYNGXIHJXSK-UHFFFAOYSA-N
MW440.10 g/mol
LogP2.69
Rot. Bonds6

About 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine

1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine (PubChem CID 139932606) has the molecular formula C9H12F7IN2O2 and a molecular weight of 440.10 g/mol. Its IUPAC name is 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine.

Molecular Properties

Compound Name1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine
PubChem CID139932606
Molecular FormulaC9H12F7IN2O2
Molecular Weight440.10 g/mol
Exact Mass439.98
IUPAC Name1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine
SMILESCOCC(F)(F)N1C(F)C(I)N(C(F)(F)COC)C1(F)F
InChIInChI=1S/C9H12F7IN2O2/c1-20-3-7(11,12)18-5(10)6(17)19(9(18,15)16)8(13,14)4-21-2/h5-6H,3-4H2,1-2H3
InChIKeyAYRVYNGXIHJXSK-UHFFFAOYSA-N
XLogP2.69
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.10
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine?
The IUPAC name of 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine (CID 139932606) is 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine.
What is the SMILES notation for 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine?
The canonical SMILES for 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine is COCC(F)(F)N1C(F)C(I)N(C(F)(F)COC)C1(F)F.
What is the InChIKey of 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine?
The InChIKey is AYRVYNGXIHJXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7IN2O2/c1-20-3-7(11,12)18-5(10)6(17)19(9(18,15)16)8(13,14)4-21-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine?
1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine has a molecular weight of 440.10 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,1-difluoro-2-methoxyethyl)-2,2,4-trifluoro-5-iodoimidazolidine is sourced from PubChem (CID 139932606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).