(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one

C11H19FN2O — CID 118500968

IUPAC(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(F)CC1
InChIInChI=1S/C11H19FN2O/c1-13(2)7-3-4-11(15)14-8-5-10(12)6-9-14/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyKSXXODGLOWRPQL-ONEGZZNKSA-N
MW214.28 g/mol
LogP1.06
Rot. Bonds3

About (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one

(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one (PubChem CID 118500968) has the molecular formula C11H19FN2O and a molecular weight of 214.28 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one
PubChem CID118500968
Molecular FormulaC11H19FN2O
Molecular Weight214.28 g/mol
Exact Mass214.15
IUPAC Name(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(F)CC1
InChIInChI=1S/C11H19FN2O/c1-13(2)7-3-4-11(15)14-8-5-10(12)6-9-14/h3-4,10H,5-9H2,1-2H3/b4-3+
InChIKeyKSXXODGLOWRPQL-ONEGZZNKSA-N
XLogP1.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
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)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one (CID 118500968) is (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(F)CC1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one?
The InChIKey is KSXXODGLOWRPQL-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H19FN2O/c1-13(2)7-3-4-11(15)14-8-5-10(12)6-9-14/h3-4,10H,5-9H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one has a molecular weight of 214.28 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 118500968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).