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

C12H8F13NO — CID 20727676

IUPAC2-methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F13NO/c1-4(2)6(27)26-3-5(26)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,1,3H2,2H3
InChIKeyFGSUWLMCTVHGGC-UHFFFAOYSA-N
MW429.18 g/mol
LogP4.51
Rot. Bonds6

About 2-methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-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)aziridin-1-yl]prop-2-en-1-one (PubChem CID 20727676) has the molecular formula C12H8F13NO and a molecular weight of 429.18 g/mol. Its IUPAC name is 2-methyl-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 Name2-methyl-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 CID20727676
Molecular FormulaC12H8F13NO
Molecular Weight429.18 g/mol
Exact Mass429.04
IUPAC Name2-methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-1-yl]prop-2-en-1-one
SMILESC=C(C)C(=O)N1CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F13NO/c1-4(2)6(27)26-3-5(26)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,1,3H2,2H3
InChIKeyFGSUWLMCTVHGGC-UHFFFAOYSA-N
XLogP4.51
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.18
LogP ≤ 54.51
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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Related Compounds

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 20727662
2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol
CID 87359737
1,1,1,2,2,3,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-3-hydroxynonan-4-one;2-methylprop-2-enoic acid
CID 87139873
2-methyl-1-[(2S)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 89291831
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
1-[(2S)-2-ethenylpyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 102330307
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
1-(5-ethyl-2-methylpiperidin-1-yl)-2-methylprop-2-en-1-one
CID 71363306
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 82503098
S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 2-methylprop-2-enethioate
CID 59892558

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)aziridin-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)aziridin-1-yl]prop-2-en-1-one (CID 20727676) is 2-methyl-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 2-methyl-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 2-methyl-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=C(C)C(=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 2-methyl-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 FGSUWLMCTVHGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F13NO/c1-4(2)6(27)26-3-5(26)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h5H,1,3H2,2H3.
What are the key properties of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aziridin-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)aziridin-1-yl]prop-2-en-1-one has a molecular weight of 429.18 g/mol, XLogP of 4.51, 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)aziridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 20727676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).