1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one

C14H16F9NO — CID 21020669

IUPAC1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC1(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F9NO/c1-4-5-6-10(7-24(10)9(25)8(2)3)11(15,16)12(17,18)13(19,20)14(21,22)23/h2,4-7H2,1,3H3
InChIKeyZMAYKKOQBFTGOQ-UHFFFAOYSA-N
MW385.27 g/mol
LogP4.80
Rot. Bonds7

About 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one

1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 21020669) has the molecular formula C14H16F9NO and a molecular weight of 385.27 g/mol. Its IUPAC name is 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one
PubChem CID21020669
Molecular FormulaC14H16F9NO
Molecular Weight385.27 g/mol
Exact Mass385.11
IUPAC Name1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CC1(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H16F9NO/c1-4-5-6-10(7-24(10)9(25)8(2)3)11(15,16)12(17,18)13(19,20)14(21,22)23/h2,4-7H2,1,3H3
InChIKeyZMAYKKOQBFTGOQ-UHFFFAOYSA-N
XLogP4.80
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 54.80
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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one (CID 21020669) is 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CC1(CCCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is ZMAYKKOQBFTGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F9NO/c1-4-5-6-10(7-24(10)9(25)8(2)3)11(15,16)12(17,18)13(19,20)14(21,22)23/h2,4-7H2,1,3H3.
What are the key properties of 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one?
1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 385.27 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 21020669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).