1,1,1,4,4,4-hexafluoro-2-iodobutane

C4H3F6I — CID 44717529

IUPAC1,1,1,4,4,4-hexafluoro-2-iodobutane
SMILESFC(F)(F)CC(I)C(F)(F)F
InChIInChI=1S/C4H3F6I/c5-3(6,7)1-2(11)4(8,9)10/h2H,1H2
InChIKeyWJQPGXHOQNCFHC-UHFFFAOYSA-N
MW291.96 g/mol
LogP3.30
Rot. Bonds1

About 1,1,1,4,4,4-hexafluoro-2-iodobutane

1,1,1,4,4,4-hexafluoro-2-iodobutane (PubChem CID 44717529) has the molecular formula C4H3F6I and a molecular weight of 291.96 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluoro-2-iodobutane.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluoro-2-iodobutane
PubChem CID44717529
Molecular FormulaC4H3F6I
Molecular Weight291.96 g/mol
Exact Mass291.92
IUPAC Name1,1,1,4,4,4-hexafluoro-2-iodobutane
SMILESFC(F)(F)CC(I)C(F)(F)F
InChIInChI=1S/C4H3F6I/c5-3(6,7)1-2(11)4(8,9)10/h2H,1H2
InChIKeyWJQPGXHOQNCFHC-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.96
LogP ≤ 53.30
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 1,1,1,4,4,4-hexafluoro-2-iodobutane?
The IUPAC name of 1,1,1,4,4,4-hexafluoro-2-iodobutane (CID 44717529) is 1,1,1,4,4,4-hexafluoro-2-iodobutane.
What is the SMILES notation for 1,1,1,4,4,4-hexafluoro-2-iodobutane?
The canonical SMILES for 1,1,1,4,4,4-hexafluoro-2-iodobutane is FC(F)(F)CC(I)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluoro-2-iodobutane?
The InChIKey is WJQPGXHOQNCFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F6I/c5-3(6,7)1-2(11)4(8,9)10/h2H,1H2.
What are the key properties of 1,1,1,4,4,4-hexafluoro-2-iodobutane?
1,1,1,4,4,4-hexafluoro-2-iodobutane has a molecular weight of 291.96 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluoro-2-iodobutane is sourced from PubChem (CID 44717529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).