1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane

C5Cl8F4O — CID 59509887

IUPAC1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane
SMILESFC(F)(Cl)C(Cl)(OC(F)(Cl)C(F)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5Cl8F4O/c6-1(2(7,8)9,4(12,15)16)18-5(13,17)3(10,11)14
InChIKeyMAJOQOOZXRHSAE-UHFFFAOYSA-N
MW435.67 g/mol
LogP6.10
Rot. Bonds4

About 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane

1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane (PubChem CID 59509887) has the molecular formula C5Cl8F4O and a molecular weight of 435.67 g/mol. Its IUPAC name is 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane.

Molecular Properties

Compound Name1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane
PubChem CID59509887
Molecular FormulaC5Cl8F4O
Molecular Weight435.67 g/mol
Exact Mass431.74
IUPAC Name1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane
SMILESFC(F)(Cl)C(Cl)(OC(F)(Cl)C(F)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5Cl8F4O/c6-1(2(7,8)9,4(12,15)16)18-5(13,17)3(10,11)14
InChIKeyMAJOQOOZXRHSAE-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.67
LogP ≤ 56.10
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 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
The IUPAC name of 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane (CID 59509887) is 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane.
What is the SMILES notation for 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
The canonical SMILES for 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane is FC(F)(Cl)C(Cl)(OC(F)(Cl)C(F)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
The InChIKey is MAJOQOOZXRHSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5Cl8F4O/c6-1(2(7,8)9,4(12,15)16)18-5(13,17)3(10,11)14.
What are the key properties of 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane?
1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane has a molecular weight of 435.67 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3-pentachloro-3,3-difluoro-2-(1,2,2-trichloro-1,2-difluoroethoxy)propane is sourced from PubChem (CID 59509887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).