1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane

C10H9F12I — CID 88590920

IUPAC1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F12I/c1-6(12,8(14,15)16)3-4(2-5(11)23)7(13,9(17,18)19)10(20,21)22/h4-5H,2-3H2,1H3
InChIKeyMUGBROYZRROOEO-UHFFFAOYSA-N
MW484.06 g/mol
LogP6.24
Rot. Bonds5

About 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane

1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane (PubChem CID 88590920) has the molecular formula C10H9F12I and a molecular weight of 484.06 g/mol. Its IUPAC name is 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane.

Molecular Properties

Compound Name1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane
PubChem CID88590920
Molecular FormulaC10H9F12I
Molecular Weight484.06 g/mol
Exact Mass483.96
IUPAC Name1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H9F12I/c1-6(12,8(14,15)16)3-4(2-5(11)23)7(13,9(17,18)19)10(20,21)22/h4-5H,2-3H2,1H3
InChIKeyMUGBROYZRROOEO-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.06
LogP ≤ 56.24
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 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane?
The IUPAC name of 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane (CID 88590920) is 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane.
What is the SMILES notation for 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane?
The canonical SMILES for 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane is CC(F)(CC(CC(F)I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane?
The InChIKey is MUGBROYZRROOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F12I/c1-6(12,8(14,15)16)3-4(2-5(11)23)7(13,9(17,18)19)10(20,21)22/h4-5H,2-3H2,1H3.
What are the key properties of 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane?
1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane has a molecular weight of 484.06 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,5,6,6,6-octafluoro-3-(2-fluoro-2-iodoethyl)-5-methyl-2-(trifluoromethyl)hexane is sourced from PubChem (CID 88590920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).