1-[1-butyl-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

C17H19F13NO+ — CID 59018820

IUPAC1-[1-butyl-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(CCCC)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F13NO/c1-3-5-8-31(11(32)4-2)9-6-7-10(31)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4,10H,2-3,5-9H2,1H3/q+1
InChIKeyDFNRJMLRTLIJGL-UHFFFAOYSA-N
MW500.32 g/mol
LogP6.22
Rot. Bonds9

About 1-[1-butyl-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-butyl-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 59018820) has the molecular formula C17H19F13NO+ and a molecular weight of 500.32 g/mol. Its IUPAC name is 1-[1-butyl-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-butyl-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 CID59018820
Molecular FormulaC17H19F13NO+
Molecular Weight500.32 g/mol
Exact Mass500.13
IUPAC Name1-[1-butyl-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(CCCC)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F13NO/c1-3-5-8-31(11(32)4-2)9-6-7-10(31)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4,10H,2-3,5-9H2,1H3/q+1
InChIKeyDFNRJMLRTLIJGL-UHFFFAOYSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.32
LogP ≤ 56.22
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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Related Compounds

1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 20727662
2-Methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 20727677
N-(3,3,4,4,5,5,6,6,6-nonafluorohexan-2-yl)-N-propylprop-2-enamide
CID 21020707
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N-methylprop-2-enamide
CID 21020711
N-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-N-propylprop-2-enamide
CID 21020712
N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N-methylprop-2-enamide
CID 21020721
N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N-propylprop-2-enamide
CID 21020722
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-N-methylprop-2-enamide
CID 21020727
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-N-propylprop-2-enamide
CID 21020728
N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-methylprop-2-enamide
CID 21020733
N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-N-propylprop-2-enamide
CID 21020734
N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)-N-methylprop-2-enamide
CID 21020739

Frequently Asked Questions

What is the IUPAC name of 1-[1-butyl-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-butyl-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 59018820) is 1-[1-butyl-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-butyl-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-butyl-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(CCCC)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-butyl-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 DFNRJMLRTLIJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F13NO/c1-3-5-8-31(11(32)4-2)9-6-7-10(31)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4,10H,2-3,5-9H2,1H3/q+1.
What are the key properties of 1-[1-butyl-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-butyl-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 500.32 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butyl-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 59018820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).