2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one

C8H12FIN2O — CID 155332146

IUPAC2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(I)[C@@H](C)C1
InChIInChI=1S/C8H12FIN2O/c1-6-5-11(3-4-12(6)10)8(13)7(2)9/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyHFECPUARGRKXRX-LURJTMIESA-N
MW298.10 g/mol
LogP1.35
Rot. Bonds1

About 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 155332146) has the molecular formula C8H12FIN2O and a molecular weight of 298.10 g/mol. Its IUPAC name is 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID155332146
Molecular FormulaC8H12FIN2O
Molecular Weight298.10 g/mol
Exact Mass298.00
IUPAC Name2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(I)[C@@H](C)C1
InChIInChI=1S/C8H12FIN2O/c1-6-5-11(3-4-12(6)10)8(13)7(2)9/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyHFECPUARGRKXRX-LURJTMIESA-N
XLogP1.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-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

1-[3-(Dimethylamino)piperidin-1-yl]-2-fluoroprop-2-en-1-one
CID 123325579
1-[3-(Difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165331
1-(3-Fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 135165347
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165366
(Z)-4-(dimethylamino)-2-fluoro-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165387
1-[3-(Fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165391
1-[3-(2,2-Difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one
CID 142388383
1-[3-(Difluoromethyl)-4-ethylpiperazin-1-yl]prop-2-en-1-one
CID 142482340
1-[3-(2,2-Difluoroethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 146289749
1-[4-Methyl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 146396314

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 155332146) is 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(I)[C@@H](C)C1.
What is the InChIKey of 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is HFECPUARGRKXRX-LURJTMIESA-N. The full InChI is InChI=1S/C8H12FIN2O/c1-6-5-11(3-4-12(6)10)8(13)7(2)9/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 298.10 g/mol, XLogP of 1.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155332146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).