2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane

C4Cl4F6O — CID 71399091

IUPAC2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane
SMILESFC(F)(F)C(F)(Cl)C(F)(F)OC(Cl)(Cl)Cl
InChIInChI=1S/C4Cl4F6O/c5-1(9,2(10,11)12)3(13,14)15-4(6,7)8
InChIKeyCGUKJIYDMJSQOD-UHFFFAOYSA-N
MW319.84 g/mol
LogP4.39
Rot. Bonds2

About 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane

2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane (PubChem CID 71399091) has the molecular formula C4Cl4F6O and a molecular weight of 319.84 g/mol. Its IUPAC name is 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane.

Molecular Properties

Compound Name2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane
PubChem CID71399091
Molecular FormulaC4Cl4F6O
Molecular Weight319.84 g/mol
Exact Mass317.86
IUPAC Name2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane
SMILESFC(F)(F)C(F)(Cl)C(F)(F)OC(Cl)(Cl)Cl
InChIInChI=1S/C4Cl4F6O/c5-1(9,2(10,11)12)3(13,14)15-4(6,7)8
InChIKeyCGUKJIYDMJSQOD-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane?
The IUPAC name of 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane (CID 71399091) is 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane.
What is the SMILES notation for 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane?
The canonical SMILES for 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane is FC(F)(F)C(F)(Cl)C(F)(F)OC(Cl)(Cl)Cl.
What is the InChIKey of 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane?
The InChIKey is CGUKJIYDMJSQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl4F6O/c5-1(9,2(10,11)12)3(13,14)15-4(6,7)8.
What are the key properties of 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane?
2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane has a molecular weight of 319.84 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane is sourced from PubChem (CID 71399091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).