4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane

C9Cl2F16O2 — CID 172847592

IUPAC4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)C(F)(F)F)OC(F)(Cl)C(F)(Cl)O1
InChIInChI=1S/C9Cl2F16O2/c10-6(20)7(11,21)29-5(28-6,1(12,13)3(16,17)8(22,23)24)2(14,15)4(18,19)9(25,26)27
InChIKeyXQEDPWXKJQCPGA-UHFFFAOYSA-N
MW514.97 g/mol
LogP6.12
Rot. Bonds4

About 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane

4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane (PubChem CID 172847592) has the molecular formula C9Cl2F16O2 and a molecular weight of 514.97 g/mol. Its IUPAC name is 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane.

Molecular Properties

Compound Name4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane
PubChem CID172847592
Molecular FormulaC9Cl2F16O2
Molecular Weight514.97 g/mol
Exact Mass513.90
IUPAC Name4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)C(F)(F)F)OC(F)(Cl)C(F)(Cl)O1
InChIInChI=1S/C9Cl2F16O2/c10-6(20)7(11,21)29-5(28-6,1(12,13)3(16,17)8(22,23)24)2(14,15)4(18,19)9(25,26)27
InChIKeyXQEDPWXKJQCPGA-UHFFFAOYSA-N
XLogP6.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.97
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane?
The IUPAC name of 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane (CID 172847592) is 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane.
What is the SMILES notation for 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane?
The canonical SMILES for 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane is FC(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)C(F)(F)F)OC(F)(Cl)C(F)(Cl)O1.
What is the InChIKey of 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane?
The InChIKey is XQEDPWXKJQCPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9Cl2F16O2/c10-6(20)7(11,21)29-5(28-6,1(12,13)3(16,17)8(22,23)24)2(14,15)4(18,19)9(25,26)27.
What are the key properties of 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane?
4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane has a molecular weight of 514.97 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane is sourced from PubChem (CID 172847592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).