1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one

C12H21FN2O — CID 158493150

IUPAC1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(C)C)CC1CC
InChIInChI=1S/C12H21FN2O/c1-5-11-8-14(9(2)3)6-7-15(11)12(16)10(4)13/h9,11H,4-8H2,1-3H3
InChIKeyGDUCCAAHVOPSMK-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.80
Rot. Bonds3

About 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one

1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one (PubChem CID 158493150) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one
PubChem CID158493150
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(C)C)CC1CC
InChIInChI=1S/C12H21FN2O/c1-5-11-8-14(9(2)3)6-7-15(11)12(16)10(4)13/h9,11H,4-8H2,1-3H3
InChIKeyGDUCCAAHVOPSMK-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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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Related Compounds

Piperazine, 1-(1-oxo-2-propenyl)-4-propyl-(9CI)
CID 18793249
2-Fluoro-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 123204702
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-[3-Methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165439
(Z)-4-(dimethylamino)-2-fluoro-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 135175920
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one (CID 158493150) is 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(C(C)C)CC1CC.
What is the InChIKey of 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?
The InChIKey is GDUCCAAHVOPSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-5-11-8-14(9(2)3)6-7-15(11)12(16)10(4)13/h9,11H,4-8H2,1-3H3.
What are the key properties of 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one?
1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one has a molecular weight of 228.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-4-propan-2-ylpiperazin-1-yl)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 158493150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).