1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane

C15H22F11NO — CID 145366187

IUPAC1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane
SMILESCC.CC(OCC(F)(F)C(F)C(F)(F)F)C(F)(C(F)N1CCCC1)C(F)(F)F
InChIInChI=1S/C13H16F11NO.C2H6/c1-7(26-6-10(16,17)8(14)12(19,20)21)11(18,13(22,23)24)9(15)25-4-2-3-5-25;1-2/h7-9H,2-6H2,1H3;1-2H3
InChIKeyFXLQAVKQHPOHFO-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.62
Rot. Bonds7

About 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane

1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane (PubChem CID 145366187) has the molecular formula C15H22F11NO and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane.

Molecular Properties

Compound Name1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane
PubChem CID145366187
Molecular FormulaC15H22F11NO
Molecular Weight441.33 g/mol
Exact Mass441.15
IUPAC Name1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane
SMILESCC.CC(OCC(F)(F)C(F)C(F)(F)F)C(F)(C(F)N1CCCC1)C(F)(F)F
InChIInChI=1S/C13H16F11NO.C2H6/c1-7(26-6-10(16,17)8(14)12(19,20)21)11(18,13(22,23)24)9(15)25-4-2-3-5-25;1-2/h7-9H,2-6H2,1H3;1-2H3
InChIKeyFXLQAVKQHPOHFO-UHFFFAOYSA-N
XLogP5.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-(4,4,4-trifluorobutoxy)pyrrolidine
CID 18722941
1-(3-Ethoxy-1,1,2,2,3,3-hexafluoropropyl)pyrrolidine
CID 18725561
3-Fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 20742857
3,3-Difluoro-1-methyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 57585794
3-(Ethoxymethyl)-3-fluoro-1-methylpyrrolidine
CID 90165373
3-Fluoro-1-methyl-3-(propan-2-yloxymethyl)pyrrolidine
CID 122547217
(3R)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262104
(3S)-3-fluoro-1-(3-propan-2-yloxypropyl)pyrrolidine
CID 130262105
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-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]pyrrolidine
CID 130418392
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]pyrrolidine
CID 130418410

Frequently Asked Questions

What is the IUPAC name of 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane?
The IUPAC name of 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane (CID 145366187) is 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane.
What is the SMILES notation for 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane?
The canonical SMILES for 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane is CC.CC(OCC(F)(F)C(F)C(F)(F)F)C(F)(C(F)N1CCCC1)C(F)(F)F.
What is the InChIKey of 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane?
The InChIKey is FXLQAVKQHPOHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F11NO.C2H6/c1-7(26-6-10(16,17)8(14)12(19,20)21)11(18,13(22,23)24)9(15)25-4-2-3-5-25;1-2/h7-9H,2-6H2,1H3;1-2H3.
What are the key properties of 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane?
1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane has a molecular weight of 441.33 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-difluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)-2-(trifluoromethyl)butyl]pyrrolidine;ethane is sourced from PubChem (CID 145366187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).