1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane

C10H10ClF11O3 — CID 21225365

IUPAC1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane
SMILESFC(F)(COCCCCCl)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C10H10ClF11O3/c11-3-1-2-4-23-5-6(12,13)24-9(19,20)10(21,22)25-8(17,18)7(14,15)16/h1-5H2
InChIKeyJWRHFVZZHYHIFX-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.99
Rot. Bonds11

About 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane

1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane (PubChem CID 21225365) has the molecular formula C10H10ClF11O3 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane.

Molecular Properties

Compound Name1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane
PubChem CID21225365
Molecular FormulaC10H10ClF11O3
Molecular Weight422.62 g/mol
Exact Mass422.01
IUPAC Name1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane
SMILESFC(F)(COCCCCCl)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C10H10ClF11O3/c11-3-1-2-4-23-5-6(12,13)24-9(19,20)10(21,22)25-8(17,18)7(14,15)16/h1-5H2
InChIKeyJWRHFVZZHYHIFX-UHFFFAOYSA-N
XLogP4.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane?
The IUPAC name of 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane (CID 21225365) is 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane.
What is the SMILES notation for 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane?
The canonical SMILES for 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane is FC(F)(COCCCCCl)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane?
The InChIKey is JWRHFVZZHYHIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF11O3/c11-3-1-2-4-23-5-6(12,13)24-9(19,20)10(21,22)25-8(17,18)7(14,15)16/h1-5H2.
What are the key properties of 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane?
1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane has a molecular weight of 422.62 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]butane is sourced from PubChem (CID 21225365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).