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

C8H10F3NO2 — CID 2779394

IUPAC1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one
SMILESO=C(C=CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(13)1-2-12-3-5-14-6-4-12/h1-2H,3-6H2
InChIKeyDETJJQQORWTESV-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.96
Rot. Bonds2

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

1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one (PubChem CID 2779394) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one
PubChem CID2779394
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one
SMILESO=C(C=CN1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(13)1-2-12-3-5-14-6-4-12/h1-2H,3-6H2
InChIKeyDETJJQQORWTESV-UHFFFAOYSA-N
XLogP0.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.96
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 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one (CID 2779394) is 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one is O=C(C=CN1CCOCC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
The InChIKey is DETJJQQORWTESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c9-8(10,11)7(13)1-2-12-3-5-14-6-4-12/h1-2H,3-6H2.
What are the key properties of 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one has a molecular weight of 209.17 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one is sourced from PubChem (CID 2779394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).