2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane

C18H20Cl3F13O2 — CID 123262316

IUPAC2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane
SMILESCCC1(F)CC(F)(C(C)(F)F)OC(Cl)(Cl)C1(F)F.CCC1(F)CC(F)(C(C)(F)F)OC(F)(Cl)C1(F)F
InChIInChI=1S/C9H10Cl2F6O.C9H10ClF7O/c1-3-6(14)4-7(15,5(2,12)13)18-9(10,11)8(6,16)17;1-3-6(13)4-7(14,5(2,11)12)18-9(10,17)8(6,15)16/h2*3-4H2,1-2H3
InChIKeyPIMQOQGARWWWPE-UHFFFAOYSA-N
MW621.69 g/mol
LogP8.96
Rot. Bonds4

About 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane

2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane (PubChem CID 123262316) has the molecular formula C18H20Cl3F13O2 and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane.

Molecular Properties

Compound Name2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane
PubChem CID123262316
Molecular FormulaC18H20Cl3F13O2
Molecular Weight621.69 g/mol
Exact Mass620.03
IUPAC Name2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane
SMILESCCC1(F)CC(F)(C(C)(F)F)OC(Cl)(Cl)C1(F)F.CCC1(F)CC(F)(C(C)(F)F)OC(F)(Cl)C1(F)F
InChIInChI=1S/C9H10Cl2F6O.C9H10ClF7O/c1-3-6(14)4-7(15,5(2,12)13)18-9(10,11)8(6,16)17;1-3-6(13)4-7(14,5(2,11)12)18-9(10,17)8(6,15)16/h2*3-4H2,1-2H3
InChIKeyPIMQOQGARWWWPE-UHFFFAOYSA-N
XLogP8.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.69
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane?
The IUPAC name of 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane (CID 123262316) is 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane.
What is the SMILES notation for 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane?
The canonical SMILES for 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane is CCC1(F)CC(F)(C(C)(F)F)OC(Cl)(Cl)C1(F)F.CCC1(F)CC(F)(C(C)(F)F)OC(F)(Cl)C1(F)F.
What is the InChIKey of 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane?
The InChIKey is PIMQOQGARWWWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2F6O.C9H10ClF7O/c1-3-6(14)4-7(15,5(2,12)13)18-9(10,11)8(6,16)17;1-3-6(13)4-7(14,5(2,11)12)18-9(10,17)8(6,15)16/h2*3-4H2,1-2H3.
What are the key properties of 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane?
2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane has a molecular weight of 621.69 g/mol, XLogP of 8.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,1-difluoroethyl)-4-ethyl-2,3,3,4,6-pentafluorooxane;2,2-dichloro-6-(1,1-difluoroethyl)-4-ethyl-3,3,4,6-tetrafluorooxane is sourced from PubChem (CID 123262316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).