3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one

C11H16BrF3N2O2 — CID 4189005

IUPAC3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one
SMILESO=C(C(Br)=CNCCCN1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H16BrF3N2O2/c12-9(10(18)11(13,14)15)8-16-2-1-3-17-4-6-19-7-5-17/h8,16H,1-7H2
InChIKeyBSPSSYIDAFDWRK-UHFFFAOYSA-N
MW345.16 g/mol
LogP1.67
Rot. Bonds6

About 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one

3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one (PubChem CID 4189005) has the molecular formula C11H16BrF3N2O2 and a molecular weight of 345.16 g/mol. Its IUPAC name is 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one.

Molecular Properties

Compound Name3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one
PubChem CID4189005
Molecular FormulaC11H16BrF3N2O2
Molecular Weight345.16 g/mol
Exact Mass344.03
IUPAC Name3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one
SMILESO=C(C(Br)=CNCCCN1CCOCC1)C(F)(F)F
InChIInChI=1S/C11H16BrF3N2O2/c12-9(10(18)11(13,14)15)8-16-2-1-3-17-4-6-19-7-5-17/h8,16H,1-7H2
InChIKeyBSPSSYIDAFDWRK-UHFFFAOYSA-N
XLogP1.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one?
The IUPAC name of 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one (CID 4189005) is 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one.
What is the SMILES notation for 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one?
The canonical SMILES for 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one is O=C(C(Br)=CNCCCN1CCOCC1)C(F)(F)F.
What is the InChIKey of 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one?
The InChIKey is BSPSSYIDAFDWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF3N2O2/c12-9(10(18)11(13,14)15)8-16-2-1-3-17-4-6-19-7-5-17/h8,16H,1-7H2.
What are the key properties of 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one?
3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one has a molecular weight of 345.16 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1-trifluoro-4-(3-morpholin-4-ylpropylamino)but-3-en-2-one is sourced from PubChem (CID 4189005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).