1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane

C6HF12I — CID 71446394

IUPAC1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane
SMILESFC(F)(F)C(I)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6HF12I/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18/h1H
InChIKeyXNCBATRFONZBGA-UHFFFAOYSA-N
MW427.95 g/mol
LogP4.82
Rot. Bonds2

About 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane

1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane (PubChem CID 71446394) has the molecular formula C6HF12I and a molecular weight of 427.95 g/mol. Its IUPAC name is 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane.

Molecular Properties

Compound Name1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane
PubChem CID71446394
Molecular FormulaC6HF12I
Molecular Weight427.95 g/mol
Exact Mass427.89
IUPAC Name1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane
SMILESFC(F)(F)C(I)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6HF12I/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18/h1H
InChIKeyXNCBATRFONZBGA-UHFFFAOYSA-N
XLogP4.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 54.82
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 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane?
The IUPAC name of 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane (CID 71446394) is 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane.
What is the SMILES notation for 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane?
The canonical SMILES for 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane is FC(F)(F)C(I)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane?
The InChIKey is XNCBATRFONZBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF12I/c7-2(8,1(19)3(9,10)11)4(12,5(13,14)15)6(16,17)18/h1H.
What are the key properties of 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane?
1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane has a molecular weight of 427.95 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,5,5,5-nonafluoro-4-iodo-2-(trifluoromethyl)pentane is sourced from PubChem (CID 71446394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).