1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane

C9H10F10O3 — CID 20586806

IUPAC1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane
SMILESCC(C)(OC(F)(F)F)OC(F)(F)OC(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H10F10O3/c1-5(2,21-8(15,16)17)22-9(18,19)20-4(10)7(13,14)6(3,11)12/h4H,1-3H3
InChIKeyNSQJXZOQJIMYFY-UHFFFAOYSA-N
MW356.16 g/mol
LogP4.43
Rot. Bonds7

About 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane

1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane (PubChem CID 20586806) has the molecular formula C9H10F10O3 and a molecular weight of 356.16 g/mol. Its IUPAC name is 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane.

Molecular Properties

Compound Name1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane
PubChem CID20586806
Molecular FormulaC9H10F10O3
Molecular Weight356.16 g/mol
Exact Mass356.05
IUPAC Name1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane
SMILESCC(C)(OC(F)(F)F)OC(F)(F)OC(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C9H10F10O3/c1-5(2,21-8(15,16)17)22-9(18,19)20-4(10)7(13,14)6(3,11)12/h4H,1-3H3
InChIKeyNSQJXZOQJIMYFY-UHFFFAOYSA-N
XLogP4.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane?
The IUPAC name of 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane (CID 20586806) is 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane.
What is the SMILES notation for 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane?
The canonical SMILES for 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane is CC(C)(OC(F)(F)F)OC(F)(F)OC(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane?
The InChIKey is NSQJXZOQJIMYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F10O3/c1-5(2,21-8(15,16)17)22-9(18,19)20-4(10)7(13,14)6(3,11)12/h4H,1-3H3.
What are the key properties of 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane?
1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane has a molecular weight of 356.16 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[2-(trifluoromethoxy)propan-2-yloxy]methoxy]-1,2,2,3,3-pentafluorobutane is sourced from PubChem (CID 20586806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).