2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine

C11H6F17NO — CID 130407887

IUPAC2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine
SMILESFC(N1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H6F17NO/c12-3(7(18,19)20)5(14,15)1-30-2-6(16,17)4(13)29-10(25,26)8(21,22)9(23,24)11(29,27)28/h3-4H,1-2H2
InChIKeyAXKAFUVISQSQOQ-UHFFFAOYSA-N
MW491.14 g/mol
LogP5.24
Rot. Bonds7

About 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine

2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine (PubChem CID 130407887) has the molecular formula C11H6F17NO and a molecular weight of 491.14 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine
PubChem CID130407887
Molecular FormulaC11H6F17NO
Molecular Weight491.14 g/mol
Exact Mass491.02
IUPAC Name2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine
SMILESFC(N1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C11H6F17NO/c12-3(7(18,19)20)5(14,15)1-30-2-6(16,17)4(13)29-10(25,26)8(21,22)9(23,24)11(29,27)28/h3-4H,1-2H2
InChIKeyAXKAFUVISQSQOQ-UHFFFAOYSA-N
XLogP5.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.14
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Ethoxy-1,1,2,2,3,3-hexafluoropropyl)pyrrolidine
CID 18725561
3,3-Difluoro-1-(3-methoxypropyl)pyrrolidine
CID 21035011
1-(1,1,2,2,3,3-Hexafluoro-3-methoxypropyl)pyrrolidine
CID 57884774
1-[1,2,3,3,3-Pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]pyrrolidine
CID 130418343
1-[1,2,2-Trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine
CID 130418347
1-[1,1,1,3,3-Pentafluoro-4-(2,2,3,4,4,4-hexafluorobutoxy)butan-2-yl]pyrrolidine
CID 130418358
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine
CID 130418392
1-[(1R)-1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine
CID 130418455
1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-N,N-bis(trifluoromethyl)propan-1-amine
CID 130418457
1-[1-(2,2,3,3,4,4,5,5-Octafluoropentoxy)ethyl]pyrrolidine
CID 134263894
1-[3-(Trifluoromethoxy)propyl]pyrrolidine
CID 154073938
1-(3-Ethoxy-1,1,2,2,3,3-hexafluoropropyl)pyrrolidine;hydrofluoride
CID 157390646

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine (CID 130407887) is 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine is FC(N1C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)COCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine?
The InChIKey is AXKAFUVISQSQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F17NO/c12-3(7(18,19)20)5(14,15)1-30-2-6(16,17)4(13)29-10(25,26)8(21,22)9(23,24)11(29,27)28/h3-4H,1-2H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine?
2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine has a molecular weight of 491.14 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoro-1-[1,2,2-trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]pyrrolidine is sourced from PubChem (CID 130407887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).