1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane

C5H5F6I — CID 88590919

IUPAC1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane
SMILESCC(F)(C(F)(F)F)C(F)(F)CI
InChIInChI=1S/C5H5F6I/c1-3(6,5(9,10)11)4(7,8)2-12/h2H2,1H3
InChIKeyMRJZMPWTDIBZKY-UHFFFAOYSA-N
MW305.99 g/mol
LogP3.35
Rot. Bonds2

About 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane

1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane (PubChem CID 88590919) has the molecular formula C5H5F6I and a molecular weight of 305.99 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane
PubChem CID88590919
Molecular FormulaC5H5F6I
Molecular Weight305.99 g/mol
Exact Mass305.93
IUPAC Name1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane
SMILESCC(F)(C(F)(F)F)C(F)(F)CI
InChIInChI=1S/C5H5F6I/c1-3(6,5(9,10)11)4(7,8)2-12/h2H2,1H3
InChIKeyMRJZMPWTDIBZKY-UHFFFAOYSA-N
XLogP3.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.99
LogP ≤ 53.35
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-hexafluoro-4-iodo-2-methylbutane?
The IUPAC name of 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane (CID 88590919) is 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane?
The canonical SMILES for 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane is CC(F)(C(F)(F)F)C(F)(F)CI.
What is the InChIKey of 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane?
The InChIKey is MRJZMPWTDIBZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F6I/c1-3(6,5(9,10)11)4(7,8)2-12/h2H2,1H3.
What are the key properties of 1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane?
1,1,1,2,3,3-hexafluoro-4-iodo-2-methylbutane has a molecular weight of 305.99 g/mol, XLogP of 3.35, 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-hexafluoro-4-iodo-2-methylbutane is sourced from PubChem (CID 88590919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).