1,1,1,3-tetrachloro-3-fluorobutane

C4H5Cl4F — CID 22027027

IUPAC1,1,1,3-tetrachloro-3-fluorobutane
SMILESCC(F)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl4F/c1-3(5,9)2-4(6,7)8/h2H2,1H3
InChIKeyHCCXTSAGOJXOJG-UHFFFAOYSA-N
MW213.89 g/mol
LogP3.67
Rot. Bonds1

About 1,1,1,3-tetrachloro-3-fluorobutane

1,1,1,3-tetrachloro-3-fluorobutane (PubChem CID 22027027) has the molecular formula C4H5Cl4F and a molecular weight of 213.89 g/mol. Its IUPAC name is 1,1,1,3-tetrachloro-3-fluorobutane.

Molecular Properties

Compound Name1,1,1,3-tetrachloro-3-fluorobutane
PubChem CID22027027
Molecular FormulaC4H5Cl4F
Molecular Weight213.89 g/mol
Exact Mass211.91
IUPAC Name1,1,1,3-tetrachloro-3-fluorobutane
SMILESCC(F)(Cl)CC(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl4F/c1-3(5,9)2-4(6,7)8/h2H2,1H3
InChIKeyHCCXTSAGOJXOJG-UHFFFAOYSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.89
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,1,1,3-tetrachloro-3-fluorobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3-tetrachloro-3-fluorobutane?
The IUPAC name of 1,1,1,3-tetrachloro-3-fluorobutane (CID 22027027) is 1,1,1,3-tetrachloro-3-fluorobutane.
What is the SMILES notation for 1,1,1,3-tetrachloro-3-fluorobutane?
The canonical SMILES for 1,1,1,3-tetrachloro-3-fluorobutane is CC(F)(Cl)CC(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,3-tetrachloro-3-fluorobutane?
The InChIKey is HCCXTSAGOJXOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl4F/c1-3(5,9)2-4(6,7)8/h2H2,1H3.
What are the key properties of 1,1,1,3-tetrachloro-3-fluorobutane?
1,1,1,3-tetrachloro-3-fluorobutane has a molecular weight of 213.89 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3-tetrachloro-3-fluorobutane is sourced from PubChem (CID 22027027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).