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

C10H8F9NO — CID 20727675

IUPAC2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)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)F
InChIInChI=1S/C10H8F9NO/c1-4(2)6(21)20-3-5(20)7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,1,3H2,2H3
InChIKeyZKBZCIAVIZOXOB-UHFFFAOYSA-N
MW329.16 g/mol
LogP3.24
Rot. Bonds4

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

2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one (PubChem CID 20727675) has the molecular formula C10H8F9NO and a molecular weight of 329.16 g/mol. Its IUPAC name is 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one
PubChem CID20727675
Molecular FormulaC10H8F9NO
Molecular Weight329.16 g/mol
Exact Mass329.05
IUPAC Name2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)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)F
InChIInChI=1S/C10H8F9NO/c1-4(2)6(21)20-3-5(20)7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,1,3H2,2H3
InChIKeyZKBZCIAVIZOXOB-UHFFFAOYSA-N
XLogP3.24
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 53.24
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 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one (CID 20727675) is 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)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)F.
What is the InChIKey of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
The InChIKey is ZKBZCIAVIZOXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F9NO/c1-4(2)6(21)20-3-5(20)7(11,12)8(13,14)9(15,16)10(17,18)19/h5H,1,3H2,2H3.
What are the key properties of 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one has a molecular weight of 329.16 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 20727675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).