1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane

C5Cl6F6O — CID 59509907

IUPAC1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane
SMILESFC(Cl)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C5Cl6F6O/c6-2(7,8)1(12,13)5(16,17)18-4(11,15)3(9,10)14
InChIKeyLXFGWTVZEHSIPG-UHFFFAOYSA-N
MW402.76 g/mol
LogP5.56
Rot. Bonds4

About 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane

1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane (PubChem CID 59509907) has the molecular formula C5Cl6F6O and a molecular weight of 402.76 g/mol. Its IUPAC name is 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane.

Molecular Properties

Compound Name1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane
PubChem CID59509907
Molecular FormulaC5Cl6F6O
Molecular Weight402.76 g/mol
Exact Mass399.80
IUPAC Name1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane
SMILESFC(Cl)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C5Cl6F6O/c6-2(7,8)1(12,13)5(16,17)18-4(11,15)3(9,10)14
InChIKeyLXFGWTVZEHSIPG-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.76
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
The IUPAC name of 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane (CID 59509907) is 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane.
What is the SMILES notation for 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
The canonical SMILES for 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane is FC(Cl)(Cl)C(F)(Cl)OC(F)(F)C(F)(F)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
The InChIKey is LXFGWTVZEHSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl6F6O/c6-2(7,8)1(12,13)5(16,17)18-4(11,15)3(9,10)14.
What are the key properties of 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane has a molecular weight of 402.76 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2,2,3,3-tetrafluoro-3-(1,2,2-trichloro-1,2-difluoroethoxy)propane is sourced from PubChem (CID 59509907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).