4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

C6H6ClF7O — CID 71651364

IUPAC4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCCCl
InChIInChI=1S/C6H6ClF7O/c7-1-2-15-3-4(8,9)5(10,11)6(12,13)14/h1-3H2
InChIKeyKCSGFPCJXJVTEG-UHFFFAOYSA-N
MW262.55 g/mol
LogP3.07
Rot. Bonds5

About 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane

4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane (PubChem CID 71651364) has the molecular formula C6H6ClF7O and a molecular weight of 262.55 g/mol. Its IUPAC name is 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane.

Molecular Properties

Compound Name4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane
PubChem CID71651364
Molecular FormulaC6H6ClF7O
Molecular Weight262.55 g/mol
Exact Mass262.00
IUPAC Name4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane
SMILESFC(F)(F)C(F)(F)C(F)(F)COCCCl
InChIInChI=1S/C6H6ClF7O/c7-1-2-15-3-4(8,9)5(10,11)6(12,13)14/h1-3H2
InChIKeyKCSGFPCJXJVTEG-UHFFFAOYSA-N
XLogP3.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane 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 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane?
The IUPAC name of 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane (CID 71651364) is 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane.
What is the SMILES notation for 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane?
The canonical SMILES for 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane is FC(F)(F)C(F)(F)C(F)(F)COCCCl.
What is the InChIKey of 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane?
The InChIKey is KCSGFPCJXJVTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF7O/c7-1-2-15-3-4(8,9)5(10,11)6(12,13)14/h1-3H2.
What are the key properties of 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane?
4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane has a molecular weight of 262.55 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxy)-1,1,1,2,2,3,3-heptafluorobutane is sourced from PubChem (CID 71651364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).