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

C15H14F13NO — CID 21020670

IUPAC1-[2-butyl-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(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F13NO/c1-3-5-6-9(7-29(9)8(30)4-2)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h4H,2-3,5-7H2,1H3
InChIKeyQYLKVRNAMZTNHP-UHFFFAOYSA-N
MW471.26 g/mol
LogP5.68
Rot. Bonds9

About 1-[2-butyl-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-butyl-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 21020670) has the molecular formula C15H14F13NO and a molecular weight of 471.26 g/mol. Its IUPAC name is 1-[2-butyl-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-butyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
PubChem CID21020670
Molecular FormulaC15H14F13NO
Molecular Weight471.26 g/mol
Exact Mass471.09
IUPAC Name1-[2-butyl-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(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F13NO/c1-3-5-6-9(7-29(9)8(30)4-2)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h4H,2-3,5-7H2,1H3
InChIKeyQYLKVRNAMZTNHP-UHFFFAOYSA-N
XLogP5.68
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.26
LogP ≤ 55.68
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-butyl-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-butyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one (CID 21020670) is 1-[2-butyl-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-butyl-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-butyl-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(CCCC)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-butyl-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 QYLKVRNAMZTNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F13NO/c1-3-5-6-9(7-29(9)8(30)4-2)10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h4H,2-3,5-7H2,1H3.
What are the key properties of 1-[2-butyl-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-butyl-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 471.26 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-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 21020670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).