1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane

C5H5F6I — CID 71669126

IUPAC1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(CCI)C(F)(F)F
InChIInChI=1S/C5H5F6I/c6-4(7,8)3(1-2-12)5(9,10)11/h3H,1-2H2
InChIKeyMZQFBFNTQBQOOS-UHFFFAOYSA-N
MW305.99 g/mol
LogP3.55
Rot. Bonds2

About 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane

1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane (PubChem CID 71669126) has the molecular formula C5H5F6I and a molecular weight of 305.99 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane
PubChem CID71669126
Molecular FormulaC5H5F6I
Molecular Weight305.99 g/mol
Exact Mass305.93
IUPAC Name1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(CCI)C(F)(F)F
InChIInChI=1S/C5H5F6I/c6-4(7,8)3(1-2-12)5(9,10)11/h3H,1-2H2
InChIKeyMZQFBFNTQBQOOS-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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-trifluoro-4-iodo-2-(trifluoromethyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane (CID 71669126) is 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane is FC(F)(F)C(CCI)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane?
The InChIKey is MZQFBFNTQBQOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F6I/c6-4(7,8)3(1-2-12)5(9,10)11/h3H,1-2H2.
What are the key properties of 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane?
1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane has a molecular weight of 305.99 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-iodo-2-(trifluoromethyl)butane is sourced from PubChem (CID 71669126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).