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

C13H10F13NO — CID 21020672

IUPAC1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC1(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F13NO/c1-3-6(28)27-5-7(27,4-2)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3H,1,4-5H2,2H3
InChIKeyPZLYKYYJOKPXQR-UHFFFAOYSA-N
MW443.20 g/mol
LogP4.90
Rot. Bonds7

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

1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one (PubChem CID 21020672) has the molecular formula C13H10F13NO and a molecular weight of 443.20 g/mol. Its IUPAC name is 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
PubChem CID21020672
Molecular FormulaC13H10F13NO
Molecular Weight443.20 g/mol
Exact Mass443.06
IUPAC Name1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC1(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H10F13NO/c1-3-6(28)27-5-7(27,4-2)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3H,1,4-5H2,2H3
InChIKeyPZLYKYYJOKPXQR-UHFFFAOYSA-N
XLogP4.90
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.20
LogP ≤ 54.90
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one (CID 21020672) is 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC1(CC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one?
The InChIKey is PZLYKYYJOKPXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F13NO/c1-3-6(28)27-5-7(27,4-2)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h3H,1,4-5H2,2H3.
What are the key properties of 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one?
1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one has a molecular weight of 443.20 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 21020672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).