4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane

C10H12F9I — CID 150181164

IUPAC4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane
SMILESCCC(I)C(CC)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9I/c1-3-5(6(20)4-2)7(11,9(14,15)16)8(12,13)10(17,18)19/h5-6H,3-4H2,1-2H3
InChIKeyFLLPYYWQWASRFO-UHFFFAOYSA-N
MW430.09 g/mol
LogP5.69
Rot. Bonds5

About 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane

4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane (PubChem CID 150181164) has the molecular formula C10H12F9I and a molecular weight of 430.09 g/mol. Its IUPAC name is 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane.

Molecular Properties

Compound Name4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane
PubChem CID150181164
Molecular FormulaC10H12F9I
Molecular Weight430.09 g/mol
Exact Mass429.98
IUPAC Name4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane
SMILESCCC(I)C(CC)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F9I/c1-3-5(6(20)4-2)7(11,9(14,15)16)8(12,13)10(17,18)19/h5-6H,3-4H2,1-2H3
InChIKeyFLLPYYWQWASRFO-UHFFFAOYSA-N
XLogP5.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.09
LogP ≤ 55.69
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane?
The IUPAC name of 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane (CID 150181164) is 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane.
What is the SMILES notation for 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane?
The canonical SMILES for 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane is CCC(I)C(CC)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane?
The InChIKey is FLLPYYWQWASRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F9I/c1-3-5(6(20)4-2)7(11,9(14,15)16)8(12,13)10(17,18)19/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane?
4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane has a molecular weight of 430.09 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1,1,2,2,3-hexafluoro-5-iodo-3-(trifluoromethyl)heptane is sourced from PubChem (CID 150181164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).