1-[1-methyl-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

C14H13F13NO+ — CID 59018778

IUPAC1-[1-methyl-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(C)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F13NO/c1-3-8(29)28(2)6-4-5-7(28)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,7H,1,4-6H2,2H3/q+1
InChIKeyDZZJXCHNIZOYHI-UHFFFAOYSA-N
MW458.24 g/mol
LogP5.05
Rot. Bonds6

About 1-[1-methyl-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-methyl-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 59018778) has the molecular formula C14H13F13NO+ and a molecular weight of 458.24 g/mol. Its IUPAC name is 1-[1-methyl-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-methyl-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 CID59018778
Molecular FormulaC14H13F13NO+
Molecular Weight458.24 g/mol
Exact Mass458.08
IUPAC Name1-[1-methyl-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(C)CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F13NO/c1-3-8(29)28(2)6-4-5-7(28)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,7H,1,4-6H2,2H3/q+1
InChIKeyDZZJXCHNIZOYHI-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.24
LogP ≤ 55.05
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'}

Analyze 1-[1-methyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-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-methyl-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 59018778) is 1-[1-methyl-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-methyl-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-methyl-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(C)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-methyl-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 DZZJXCHNIZOYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F13NO/c1-3-8(29)28(2)6-4-5-7(28)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h3,7H,1,4-6H2,2H3/q+1.
What are the key properties of 1-[1-methyl-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-methyl-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 458.24 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-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 59018778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).