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

C9H6F9NO — CID 20727659

IUPAC1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F9NO/c1-2-5(20)19-3-4(19)6(10,11)7(12,13)8(14,15)9(16,17)18/h2,4H,1,3H2
InChIKeyCJBULURHMGDQAU-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.85
Rot. Bonds4

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

1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one (PubChem CID 20727659) has the molecular formula C9H6F9NO and a molecular weight of 315.14 g/mol. Its IUPAC name is 1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one
PubChem CID20727659
Molecular FormulaC9H6F9NO
Molecular Weight315.14 g/mol
Exact Mass315.03
IUPAC Name1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H6F9NO/c1-2-5(20)19-3-4(19)6(10,11)7(12,13)8(14,15)9(16,17)18/h2,4H,1,3H2
InChIKeyCJBULURHMGDQAU-UHFFFAOYSA-N
XLogP2.85
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.85
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-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one (CID 20727659) is 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 1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
The InChIKey is CJBULURHMGDQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F9NO/c1-2-5(20)19-3-4(19)6(10,11)7(12,13)8(14,15)9(16,17)18/h2,4H,1,3H2.
What are the key properties of 1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one?
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 315.14 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aziridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 20727659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).