(Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one

C8H9BrF3NO2 — CID 6064459

IUPAC(Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one
SMILESO=C(/C(Br)=C/N1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H9BrF3NO2/c9-6(7(14)8(10,11)12)5-13-1-3-15-4-2-13/h5H,1-4H2/b6-5-
InChIKeyGPOHMHXCPDTPOD-WAYWQWQTSA-N
MW288.06 g/mol
LogP1.69
Rot. Bonds2

About (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one

(Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one (PubChem CID 6064459) has the molecular formula C8H9BrF3NO2 and a molecular weight of 288.06 g/mol. Its IUPAC name is (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one
PubChem CID6064459
Molecular FormulaC8H9BrF3NO2
Molecular Weight288.06 g/mol
Exact Mass286.98
IUPAC Name(Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one
SMILESO=C(/C(Br)=C/N1CCOCC1)C(F)(F)F
InChIInChI=1S/C8H9BrF3NO2/c9-6(7(14)8(10,11)12)5-13-1-3-15-4-2-13/h5H,1-4H2/b6-5-
InChIKeyGPOHMHXCPDTPOD-WAYWQWQTSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.06
LogP ≤ 51.69
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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Related Compounds

CID 13813337
CID 13813337
CID 4189005
CID 4189005
CID 4307431
CID 4307431
CID 6032063
CID 6032063
CID 98650066
CID 98650066
CID 71338359
CID 71338359

Frequently Asked Questions

What is the IUPAC name of (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
The IUPAC name of (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one (CID 6064459) is (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
The canonical SMILES for (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one is O=C(/C(Br)=C/N1CCOCC1)C(F)(F)F.
What is the InChIKey of (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
The InChIKey is GPOHMHXCPDTPOD-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H9BrF3NO2/c9-6(7(14)8(10,11)12)5-13-1-3-15-4-2-13/h5H,1-4H2/b6-5-.
What are the key properties of (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one?
(Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one has a molecular weight of 288.06 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-bromo-1,1,1-trifluoro-4-morpholin-4-ylbut-3-en-2-one is sourced from PubChem (CID 6064459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).