2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane

C13H20F8O2 — CID 129070947

IUPAC2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane
SMILESCCC(F)(F)OC(C)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CC
InChIInChI=1S/C13H20F8O2/c1-6-10(14,15)9(4,5)23-13(20,21)12(18,19)8(3)22-11(16,17)7-2/h8H,6-7H2,1-5H3
InChIKeyOBZHHJMUPYKQJW-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.46
Rot. Bonds9

About 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane

2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane (PubChem CID 129070947) has the molecular formula C13H20F8O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane.

Molecular Properties

Compound Name2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane
PubChem CID129070947
Molecular FormulaC13H20F8O2
Molecular Weight360.29 g/mol
Exact Mass360.13
IUPAC Name2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane
SMILESCCC(F)(F)OC(C)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CC
InChIInChI=1S/C13H20F8O2/c1-6-10(14,15)9(4,5)23-13(20,21)12(18,19)8(3)22-11(16,17)7-2/h8H,6-7H2,1-5H3
InChIKeyOBZHHJMUPYKQJW-UHFFFAOYSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane?
The IUPAC name of 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane (CID 129070947) is 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane.
What is the SMILES notation for 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane?
The canonical SMILES for 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane is CCC(F)(F)OC(C)C(F)(F)C(F)(F)OC(C)(C)C(F)(F)CC.
What is the InChIKey of 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane?
The InChIKey is OBZHHJMUPYKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F8O2/c1-6-10(14,15)9(4,5)23-13(20,21)12(18,19)8(3)22-11(16,17)7-2/h8H,6-7H2,1-5H3.
What are the key properties of 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane?
2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane has a molecular weight of 360.29 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoropropoxy)-1,1,2,2-tetrafluorobutoxy]-3,3-difluoro-2-methylpentane is sourced from PubChem (CID 129070947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).