3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol

C13H20F8O4 — CID 129070431

IUPAC3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol
SMILESCCC(C)(OC(F)(F)CO)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CO
InChIInChI=1S/C13H20F8O4/c1-5-9(4,25-11(16,17)7-23)12(18,19)13(20,21)24-8(2,3)10(14,15)6-22/h22-23H,5-7H2,1-4H3
InChIKeyIJTLNTBRVRTUGX-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.41
Rot. Bonds10

About 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol

3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol (PubChem CID 129070431) has the molecular formula C13H20F8O4 and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol
PubChem CID129070431
Molecular FormulaC13H20F8O4
Molecular Weight392.28 g/mol
Exact Mass392.12
IUPAC Name3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol
SMILESCCC(C)(OC(F)(F)CO)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CO
InChIInChI=1S/C13H20F8O4/c1-5-9(4,25-11(16,17)7-23)12(18,19)13(20,21)24-8(2,3)10(14,15)6-22/h22-23H,5-7H2,1-4H3
InChIKeyIJTLNTBRVRTUGX-UHFFFAOYSA-N
XLogP3.41
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol?
The IUPAC name of 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol (CID 129070431) is 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol.
What is the SMILES notation for 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol?
The canonical SMILES for 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol is CCC(C)(OC(F)(F)CO)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CO.
What is the InChIKey of 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol?
The InChIKey is IJTLNTBRVRTUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F8O4/c1-5-9(4,25-11(16,17)7-23)12(18,19)13(20,21)24-8(2,3)10(14,15)6-22/h22-23H,5-7H2,1-4H3.
What are the key properties of 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol?
3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol has a molecular weight of 392.28 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoro-2-hydroxyethoxy)-1,1,2,2-tetrafluoro-3-methylpentoxy]-2,2-difluoro-3-methylbutan-1-ol is sourced from PubChem (CID 129070431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).