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

C5H4Cl2F6 — CID 12829420

IUPAC1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(F)(CCCl)C(F)(F)Cl
InChIInChI=1S/C5H4Cl2F6/c6-2-1-3(8,4(7,9)10)5(11,12)13/h1-2H2
InChIKeyHMDSNBMRQKHEPP-UHFFFAOYSA-N
MW248.98 g/mol
LogP3.72
Rot. Bonds3

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

1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane (PubChem CID 12829420) has the molecular formula C5H4Cl2F6 and a molecular weight of 248.98 g/mol. Its IUPAC name is 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane.

Molecular Properties

Compound Name1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane
PubChem CID12829420
Molecular FormulaC5H4Cl2F6
Molecular Weight248.98 g/mol
Exact Mass247.96
IUPAC Name1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane
SMILESFC(F)(F)C(F)(CCCl)C(F)(F)Cl
InChIInChI=1S/C5H4Cl2F6/c6-2-1-3(8,4(7,9)10)5(11,12)13/h1-2H2
InChIKeyHMDSNBMRQKHEPP-UHFFFAOYSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.98
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane?
The IUPAC name of 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane (CID 12829420) is 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane.
What is the SMILES notation for 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane?
The canonical SMILES for 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane is FC(F)(F)C(F)(CCCl)C(F)(F)Cl.
What is the InChIKey of 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane?
The InChIKey is HMDSNBMRQKHEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl2F6/c6-2-1-3(8,4(7,9)10)5(11,12)13/h1-2H2.
What are the key properties of 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane?
1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane has a molecular weight of 248.98 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane is sourced from PubChem (CID 12829420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).