1,1,4-trichloro-1,4,4-trifluorobutane

C4H4Cl3F3 — CID 19817337

IUPAC1,1,4-trichloro-1,4,4-trifluorobutane
SMILESFC(F)(Cl)CCC(F)(Cl)Cl
InChIInChI=1S/C4H4Cl3F3/c5-3(6,8)1-2-4(7,9)10/h1-2H2
InChIKeyLJMHHWZSHWJTMU-UHFFFAOYSA-N
MW215.43 g/mol
LogP3.70
Rot. Bonds3

About 1,1,4-trichloro-1,4,4-trifluorobutane

1,1,4-trichloro-1,4,4-trifluorobutane (PubChem CID 19817337) has the molecular formula C4H4Cl3F3 and a molecular weight of 215.43 g/mol. Its IUPAC name is 1,1,4-trichloro-1,4,4-trifluorobutane.

Molecular Properties

Compound Name1,1,4-trichloro-1,4,4-trifluorobutane
PubChem CID19817337
Molecular FormulaC4H4Cl3F3
Molecular Weight215.43 g/mol
Exact Mass213.93
IUPAC Name1,1,4-trichloro-1,4,4-trifluorobutane
SMILESFC(F)(Cl)CCC(F)(Cl)Cl
InChIInChI=1S/C4H4Cl3F3/c5-3(6,8)1-2-4(7,9)10/h1-2H2
InChIKeyLJMHHWZSHWJTMU-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.43
LogP ≤ 53.70
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 1,1,4-trichloro-1,4,4-trifluorobutane?
The IUPAC name of 1,1,4-trichloro-1,4,4-trifluorobutane (CID 19817337) is 1,1,4-trichloro-1,4,4-trifluorobutane.
What is the SMILES notation for 1,1,4-trichloro-1,4,4-trifluorobutane?
The canonical SMILES for 1,1,4-trichloro-1,4,4-trifluorobutane is FC(F)(Cl)CCC(F)(Cl)Cl.
What is the InChIKey of 1,1,4-trichloro-1,4,4-trifluorobutane?
The InChIKey is LJMHHWZSHWJTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl3F3/c5-3(6,8)1-2-4(7,9)10/h1-2H2.
What are the key properties of 1,1,4-trichloro-1,4,4-trifluorobutane?
1,1,4-trichloro-1,4,4-trifluorobutane has a molecular weight of 215.43 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trichloro-1,4,4-trifluorobutane is sourced from PubChem (CID 19817337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).