3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

C15H18BrFN2O — CID 126790019

IUPAC3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
SMILESCNC1CCN(C(=O)C=Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O/c1-18-13-6-8-19(9-7-13)15(20)5-2-11-10-12(16)3-4-14(11)17/h2-5,10,13,18H,6-9H2,1H3
InChIKeyQPCCFWBRNGVZAI-UHFFFAOYSA-N
MW341.22 g/mol
LogP2.81
Rot. Bonds3

About 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one

3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 126790019) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID126790019
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC Name3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
SMILESCNC1CCN(C(=O)C=Cc2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H18BrFN2O/c1-18-13-6-8-19(9-7-13)15(20)5-2-11-10-12(16)3-4-14(11)17/h2-5,10,13,18H,6-9H2,1H3
InChIKeyQPCCFWBRNGVZAI-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-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

3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
(E)-3-(5-bromo-2-fluorophenyl)-N-[1-(3-methylbutanoyl)piperidin-4-yl]prop-2-enamide
CID 47080899
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46462391
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399492
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956948

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one (CID 126790019) is 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is CNC1CCN(C(=O)C=Cc2cc(Br)ccc2F)CC1.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is QPCCFWBRNGVZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-18-13-6-8-19(9-7-13)15(20)5-2-11-10-12(16)3-4-14(11)17/h2-5,10,13,18H,6-9H2,1H3.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one?
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 341.22 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 126790019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).