3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol

C17H28F8O3 — CID 89028014

IUPAC3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol
SMILESCCC(C)(OC(F)(F)C(C)(CC)C(C)(CC)OC(F)(F)C(F)F)C(F)(F)CO
InChIInChI=1S/C17H28F8O3/c1-7-12(4,13(5,8-2)27-16(22,23)11(18)19)17(24,25)28-14(6,9-3)15(20,21)10-26/h11,26H,7-10H2,1-6H3
InChIKeyZERUQZRCRZQJQA-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.85
Rot. Bonds12

About 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol

3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol (PubChem CID 89028014) has the molecular formula C17H28F8O3 and a molecular weight of 432.39 g/mol. Its IUPAC name is 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol.

Molecular Properties

Compound Name3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol
PubChem CID89028014
Molecular FormulaC17H28F8O3
Molecular Weight432.39 g/mol
Exact Mass432.19
IUPAC Name3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol
SMILESCCC(C)(OC(F)(F)C(C)(CC)C(C)(CC)OC(F)(F)C(F)F)C(F)(F)CO
InChIInChI=1S/C17H28F8O3/c1-7-12(4,13(5,8-2)27-16(22,23)11(18)19)17(24,25)28-14(6,9-3)15(20,21)10-26/h11,26H,7-10H2,1-6H3
InChIKeyZERUQZRCRZQJQA-UHFFFAOYSA-N
XLogP5.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol?
The IUPAC name of 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol (CID 89028014) is 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol.
What is the SMILES notation for 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol?
The canonical SMILES for 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol is CCC(C)(OC(F)(F)C(C)(CC)C(C)(CC)OC(F)(F)C(F)F)C(F)(F)CO.
What is the InChIKey of 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol?
The InChIKey is ZERUQZRCRZQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F8O3/c1-7-12(4,13(5,8-2)27-16(22,23)11(18)19)17(24,25)28-14(6,9-3)15(20,21)10-26/h11,26H,7-10H2,1-6H3.
What are the key properties of 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol?
3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol has a molecular weight of 432.39 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-1,1-difluoro-2,3-dimethyl-3-(1,1,2,2-tetrafluoroethoxy)pentoxy]-2,2-difluoro-3-methylpentan-1-ol is sourced from PubChem (CID 89028014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).