1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one

C15H15F13NO+ — CID 59018776

IUPAC1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
SMILESC=CC(=O)[N+]1(CC)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13NO/c1-3-9(30)29(4-2)7-5-6-8(29)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3,8H,1,4-7H2,2H3/q+1
InChIKeyOUCQIDUXXHIQOJ-UHFFFAOYSA-N
MW472.27 g/mol
LogP5.44
Rot. Bonds7

About 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one

1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one (PubChem CID 59018776) has the molecular formula C15H15F13NO+ and a molecular weight of 472.27 g/mol. Its IUPAC name is 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
PubChem CID59018776
Molecular FormulaC15H15F13NO+
Molecular Weight472.27 g/mol
Exact Mass472.09
IUPAC Name1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one
SMILESC=CC(=O)[N+]1(CC)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H15F13NO/c1-3-9(30)29(4-2)7-5-6-8(29)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3,8H,1,4-7H2,2H3/q+1
InChIKeyOUCQIDUXXHIQOJ-UHFFFAOYSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.27
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one (CID 59018776) is 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one is C=CC(=O)[N+]1(CC)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?
The InChIKey is OUCQIDUXXHIQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F13NO/c1-3-9(30)29(4-2)7-5-6-8(29)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3,8H,1,4-7H2,2H3/q+1.
What are the key properties of 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one?
1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one has a molecular weight of 472.27 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-ium-1-yl]prop-2-en-1-one is sourced from PubChem (CID 59018776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).