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

C10H8F13I — CID 88590924

IUPAC3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)(F)I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F13I/c1-5(11,8(15,16)17)2-4(3-6(12,13)24)7(14,9(18,19)20)10(21,22)23/h4H,2-3H2,1H3
InChIKeyAEVCYQNRFOZTHC-UHFFFAOYSA-N
MW502.05 g/mol
LogP6.53
Rot. Bonds5

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

3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane (PubChem CID 88590924) has the molecular formula C10H8F13I and a molecular weight of 502.05 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane.

Molecular Properties

Compound Name3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane
PubChem CID88590924
Molecular FormulaC10H8F13I
Molecular Weight502.05 g/mol
Exact Mass501.95
IUPAC Name3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane
SMILESCC(F)(CC(CC(F)(F)I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F13I/c1-5(11,8(15,16)17)2-4(3-6(12,13)24)7(14,9(18,19)20)10(21,22)23/h4H,2-3H2,1H3
InChIKeyAEVCYQNRFOZTHC-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.05
LogP ≤ 56.53
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 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane?
The IUPAC name of 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane (CID 88590924) is 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane.
What is the SMILES notation for 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane?
The canonical SMILES for 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane is CC(F)(CC(CC(F)(F)I)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane?
The InChIKey is AEVCYQNRFOZTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F13I/c1-5(11,8(15,16)17)2-4(3-6(12,13)24)7(14,9(18,19)20)10(21,22)23/h4H,2-3H2,1H3.
What are the key properties of 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane?
3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane has a molecular weight of 502.05 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-iodoethyl)-1,1,1,2,5,6,6,6-octafluoro-5-methyl-2-(trifluoromethyl)hexane is sourced from PubChem (CID 88590924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).