(E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one

C11H19FN2O — CID 144995678

IUPAC(E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCC(F)C(C)C1
InChIInChI=1S/C11H19FN2O/c1-9-8-14(7-5-10(9)12)11(15)4-3-6-13-2/h3-4,9-10,13H,5-8H2,1-2H3/b4-3+
InChIKeyJBQPGAFUJDDWNA-ONEGZZNKSA-N
MW214.28 g/mol
LogP0.97
Rot. Bonds3

About (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one

(E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one (PubChem CID 144995678) has the molecular formula C11H19FN2O and a molecular weight of 214.28 g/mol. Its IUPAC name is (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one
PubChem CID144995678
Molecular FormulaC11H19FN2O
Molecular Weight214.28 g/mol
Exact Mass214.15
IUPAC Name(E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCC(F)C(C)C1
InChIInChI=1S/C11H19FN2O/c1-9-8-14(7-5-10(9)12)11(15)4-3-6-13-2/h3-4,9-10,13H,5-8H2,1-2H3/b4-3+
InChIKeyJBQPGAFUJDDWNA-ONEGZZNKSA-N
XLogP0.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one (CID 144995678) is (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one is CNC/C=C/C(=O)N1CCC(F)C(C)C1.
What is the InChIKey of (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one?
The InChIKey is JBQPGAFUJDDWNA-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H19FN2O/c1-9-8-14(7-5-10(9)12)11(15)4-3-6-13-2/h3-4,9-10,13H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one?
(E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one has a molecular weight of 214.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluoro-3-methylpiperidin-1-yl)-4-(methylamino)but-2-en-1-one is sourced from PubChem (CID 144995678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).