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

C11H6F13NO — CID 20727661

IUPAC1-[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)N1CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F13NO/c1-2-5(26)25-3-4(25)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2,4H,1,3H2
InChIKeyYBFBYBOPRCREND-UHFFFAOYSA-N
MW415.15 g/mol
LogP4.12
Rot. Bonds6

About 1-[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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one (PubChem CID 20727661) has the molecular formula C11H6F13NO and a molecular weight of 415.15 g/mol. Its IUPAC name is 1-[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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
PubChem CID20727661
Molecular FormulaC11H6F13NO
Molecular Weight415.15 g/mol
Exact Mass415.02
IUPAC Name1-[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)N1CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H6F13NO/c1-2-5(26)25-3-4(25)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2,4H,1,3H2
InChIKeyYBFBYBOPRCREND-UHFFFAOYSA-N
XLogP4.12
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 54.12
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-(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-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one (CID 20727661) is 1-[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-(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-(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)N1CC1C(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-(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 YBFBYBOPRCREND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F13NO/c1-2-5(26)25-3-4(25)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h2,4H,1,3H2.
What are the key properties of 1-[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-(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 415.15 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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 20727661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).