4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane

C11H10F13I — CID 58915561

IUPAC4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane
SMILESCC(F)(CC(CC(F)(F)I)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F13I/c1-6(12,9(16,17)18)2-5(4-8(14,15)25)3-7(13,10(19,20)21)11(22,23)24/h5H,2-4H2,1H3
InChIKeyNIVHGLLLIJJTHM-UHFFFAOYSA-N
MW516.08 g/mol
LogP6.92
Rot. Bonds6

About 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane

4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane (PubChem CID 58915561) has the molecular formula C11H10F13I and a molecular weight of 516.08 g/mol. Its IUPAC name is 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane.

Molecular Properties

Compound Name4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane
PubChem CID58915561
Molecular FormulaC11H10F13I
Molecular Weight516.08 g/mol
Exact Mass515.96
IUPAC Name4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane
SMILESCC(F)(CC(CC(F)(F)I)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H10F13I/c1-6(12,9(16,17)18)2-5(4-8(14,15)25)3-7(13,10(19,20)21)11(22,23)24/h5H,2-4H2,1H3
InChIKeyNIVHGLLLIJJTHM-UHFFFAOYSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 56.92
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 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane?
The IUPAC name of 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane (CID 58915561) is 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane.
What is the SMILES notation for 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane?
The canonical SMILES for 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane is CC(F)(CC(CC(F)(F)I)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane?
The InChIKey is NIVHGLLLIJJTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F13I/c1-6(12,9(16,17)18)2-5(4-8(14,15)25)3-7(13,10(19,20)21)11(22,23)24/h5H,2-4H2,1H3.
What are the key properties of 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane?
4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane has a molecular weight of 516.08 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-2-iodoethyl)-1,1,1,2,6,7,7,7-octafluoro-2-methyl-6-(trifluoromethyl)heptane is sourced from PubChem (CID 58915561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).