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

C12H21FN2O — CID 129178331

IUPAC(E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN(C)C)CCC1F
InChIInChI=1S/C12H21FN2O/c1-10-9-15(8-6-11(10)13)12(16)5-4-7-14(2)3/h4-5,10-11H,6-9H2,1-3H3/b5-4+
InChIKeySNKSSKNKLPVXDF-SNAWJCMRSA-N
MW228.31 g/mol
LogP1.31
Rot. Bonds3

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

(E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 129178331) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID129178331
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name(E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CN(C(=O)/C=C/CN(C)C)CCC1F
InChIInChI=1S/C12H21FN2O/c1-10-9-15(8-6-11(10)13)12(16)5-4-7-14(2)3/h4-5,10-11H,6-9H2,1-3H3/b5-4+
InChIKeySNKSSKNKLPVXDF-SNAWJCMRSA-N
XLogP1.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-Methylpiperidin-3-yl)methyl]pyridin-2-one
CID 44410569
1-(1-Oxobut-2-enyl)piperidine
CID 5372413
1-(1-Piperidinyl)-2-buten-1-one
CID 107435
(E)-4,4,4-trifluoro-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 89968935
(E)-4-(3-fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 89970493
2-Fluoro-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 118426223
(E)-4-(dimethylamino)-1-(4-fluoropiperidin-1-yl)but-2-en-1-one
CID 118500968
4,4-Difluoro-1-(3-methylpiperidin-1-yl)but-2-en-1-one
CID 123149243
4-(3-Fluoropyrrolidin-1-yl)-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 123552345
4,4,4-Trifluoro-1-(3-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 123583396
(E)-1-(3-tert-butyl-4-fluoropiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 129174475
(E)-1-[(5R)-3,3-difluoro-5-methylpiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129174477

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one (CID 129178331) is (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one is CC1CN(C(=O)/C=C/CN(C)C)CCC1F.
What is the InChIKey of (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is SNKSSKNKLPVXDF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-10-9-15(8-6-11(10)13)12(16)5-4-7-14(2)3/h4-5,10-11H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-1-(4-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 228.31 g/mol, XLogP of 1.31, 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-fluoro-3-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 129178331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).