4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one

C12H17F3N2O2 — CID 3837159

IUPAC4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(C=C(N1CCCC1)C(F)(F)F)N1CCOCC1
InChIInChI=1S/C12H17F3N2O2/c13-12(14,15)10(16-3-1-2-4-16)9-11(18)17-5-7-19-8-6-17/h9H,1-8H2
InChIKeyVWMAOKUOPYIKOH-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.39
Rot. Bonds2

About 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one

4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one (PubChem CID 3837159) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one
PubChem CID3837159
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one
SMILESO=C(C=C(N1CCCC1)C(F)(F)F)N1CCOCC1
InChIInChI=1S/C12H17F3N2O2/c13-12(14,15)10(16-3-1-2-4-16)9-11(18)17-5-7-19-8-6-17/h9H,1-8H2
InChIKeyVWMAOKUOPYIKOH-UHFFFAOYSA-N
XLogP1.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one (CID 3837159) is 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one is O=C(C=C(N1CCCC1)C(F)(F)F)N1CCOCC1.
What is the InChIKey of 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one?
The InChIKey is VWMAOKUOPYIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c13-12(14,15)10(16-3-1-2-4-16)9-11(18)17-5-7-19-8-6-17/h9H,1-8H2.
What are the key properties of 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one?
4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one has a molecular weight of 278.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-morpholin-4-yl-3-pyrrolidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 3837159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).