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

C14H12F13NO — CID 20727677

IUPAC2-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
SMILESC=C(C)C(=O)N1CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F13NO/c1-6(2)8(29)28-5-3-4-7(28)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,1,3-5H2,2H3
InChIKeyNJKFRYMRCFBOAK-UHFFFAOYSA-N
MW457.23 g/mol
LogP5.29
Rot. Bonds6

About 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

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 (PubChem CID 20727677) has the molecular formula C14H12F13NO and a molecular weight of 457.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID20727677
Molecular FormulaC14H12F13NO
Molecular Weight457.23 g/mol
Exact Mass457.07
IUPAC Name2-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
SMILESC=C(C)C(=O)N1CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F13NO/c1-6(2)8(29)28-5-3-4-7(28)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,1,3-5H2,2H3
InChIKeyNJKFRYMRCFBOAK-UHFFFAOYSA-N
XLogP5.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.23
LogP ≤ 55.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)N1CCCC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NJKFRYMRCFBOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F13NO/c1-6(2)8(29)28-5-3-4-7(28)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,1,3-5H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 457.23 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20727677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).