1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine

C12H9F16NO2 — CID 15414995

IUPAC1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine
SMILESFC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)N1CCCC1
InChIInChI=1S/C12H9F16NO2/c13-5(6(14,15)29-3-1-2-4-29)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h5H,1-4H2
InChIKeyMTZNTKTYMCTJER-UHFFFAOYSA-N
MW503.18 g/mol
LogP5.62
Rot. Bonds8

About 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine

1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine (PubChem CID 15414995) has the molecular formula C12H9F16NO2 and a molecular weight of 503.18 g/mol. Its IUPAC name is 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine
PubChem CID15414995
Molecular FormulaC12H9F16NO2
Molecular Weight503.18 g/mol
Exact Mass503.04
IUPAC Name1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine
SMILESFC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)N1CCCC1
InChIInChI=1S/C12H9F16NO2/c13-5(6(14,15)29-3-1-2-4-29)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h5H,1-4H2
InChIKeyMTZNTKTYMCTJER-UHFFFAOYSA-N
XLogP5.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.18
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine (CID 15414995) is 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine is FC(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)N1CCCC1.
What is the InChIKey of 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine?
The InChIKey is MTZNTKTYMCTJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F16NO2/c13-5(6(14,15)29-3-1-2-4-29)30-12(27,28)8(18,10(22,23)24)31-11(25,26)7(16,17)9(19,20)21/h5H,1-4H2.
What are the key properties of 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine?
1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine has a molecular weight of 503.18 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,2-trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]pyrrolidine is sourced from PubChem (CID 15414995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).