1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane

C5H3F8I — CID 21459284

IUPAC1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane
SMILESFC(F)C(I)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F8I/c6-3(7)1(14)2(4(8,9)10)5(11,12)13/h1-3H
InChIKeyCLYQYRGVSMFFOY-UHFFFAOYSA-N
MW341.97 g/mol
LogP3.80
Rot. Bonds2

About 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane

1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane (PubChem CID 21459284) has the molecular formula C5H3F8I and a molecular weight of 341.97 g/mol. Its IUPAC name is 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane
PubChem CID21459284
Molecular FormulaC5H3F8I
Molecular Weight341.97 g/mol
Exact Mass341.92
IUPAC Name1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane
SMILESFC(F)C(I)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3F8I/c6-3(7)1(14)2(4(8,9)10)5(11,12)13/h1-3H
InChIKeyCLYQYRGVSMFFOY-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.97
LogP ≤ 53.80
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-pentafluoro-3-iodo-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane (CID 21459284) is 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane is FC(F)C(I)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane?
The InChIKey is CLYQYRGVSMFFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F8I/c6-3(7)1(14)2(4(8,9)10)5(11,12)13/h1-3H.
What are the key properties of 1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane?
1,1,1,4,4-pentafluoro-3-iodo-2-(trifluoromethyl)butane has a molecular weight of 341.97 g/mol, XLogP of 3.80, 2 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-pentafluoro-3-iodo-2-(trifluoromethyl)butane is sourced from PubChem (CID 21459284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).