2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane

C15H12F10O4 — CID 118037281

IUPAC2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane
SMILESFC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccc(COCC2CO2)cc1
InChIInChI=1S/C15H12F10O4/c16-11(29-15(24,25)13(19,20)14(21,22)23)12(17,18)28-9-3-1-8(2-4-9)5-26-6-10-7-27-10/h1-4,10-11H,5-7H2
InChIKeyROOLTYIIJPWRJY-UHFFFAOYSA-N
MW446.24 g/mol
LogP4.68
Rot. Bonds10

About 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane

2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane (PubChem CID 118037281) has the molecular formula C15H12F10O4 and a molecular weight of 446.24 g/mol. Its IUPAC name is 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane.

Molecular Properties

Compound Name2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane
PubChem CID118037281
Molecular FormulaC15H12F10O4
Molecular Weight446.24 g/mol
Exact Mass446.06
IUPAC Name2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane
SMILESFC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccc(COCC2CO2)cc1
InChIInChI=1S/C15H12F10O4/c16-11(29-15(24,25)13(19,20)14(21,22)23)12(17,18)28-9-3-1-8(2-4-9)5-26-6-10-7-27-10/h1-4,10-11H,5-7H2
InChIKeyROOLTYIIJPWRJY-UHFFFAOYSA-N
XLogP4.68
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane?
The IUPAC name of 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane (CID 118037281) is 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane.
What is the SMILES notation for 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane?
The canonical SMILES for 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane is FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccc(COCC2CO2)cc1.
What is the InChIKey of 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane?
The InChIKey is ROOLTYIIJPWRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F10O4/c16-11(29-15(24,25)13(19,20)14(21,22)23)12(17,18)28-9-3-1-8(2-4-9)5-26-6-10-7-27-10/h1-4,10-11H,5-7H2.
What are the key properties of 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane?
2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane has a molecular weight of 446.24 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]phenyl]methoxymethyl]oxirane is sourced from PubChem (CID 118037281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).