1-[1-propyl-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

C16H17F13NO+ — CID 59018766

IUPAC1-[1-propyl-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(CCC)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F13NO/c1-3-7-30(10(31)4-2)8-5-6-9(30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4,9H,2-3,5-8H2,1H3/q+1
InChIKeyCGNWIRCTCLCQRP-UHFFFAOYSA-N
MW486.29 g/mol
LogP5.83
Rot. Bonds8

About 1-[1-propyl-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-propyl-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 59018766) has the molecular formula C16H17F13NO+ and a molecular weight of 486.29 g/mol. Its IUPAC name is 1-[1-propyl-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-propyl-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 CID59018766
Molecular FormulaC16H17F13NO+
Molecular Weight486.29 g/mol
Exact Mass486.11
IUPAC Name1-[1-propyl-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(CCC)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F13NO/c1-3-7-30(10(31)4-2)8-5-6-9(30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4,9H,2-3,5-8H2,1H3/q+1
InChIKeyCGNWIRCTCLCQRP-UHFFFAOYSA-N
XLogP5.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.29
LogP ≤ 55.83
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-propyl-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-propyl-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 59018766) is 1-[1-propyl-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-propyl-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-propyl-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(CCC)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-propyl-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 CGNWIRCTCLCQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F13NO/c1-3-7-30(10(31)4-2)8-5-6-9(30)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h4,9H,2-3,5-8H2,1H3/q+1.
What are the key properties of 1-[1-propyl-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-propyl-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 486.29 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-propyl-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 59018766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).