1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

C11H18F2N2O — CID 158493147

IUPAC1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)CC1C(F)F
InChIInChI=1S/C11H18F2N2O/c1-4-10(16)15-6-5-14(8(2)3)7-9(15)11(12)13/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyPLFQCCJBYSYXJS-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.36
Rot. Bonds3

About 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 158493147) has the molecular formula C11H18F2N2O and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
PubChem CID158493147
Molecular FormulaC11H18F2N2O
Molecular Weight232.27 g/mol
Exact Mass232.14
IUPAC Name1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)CC1C(F)F
InChIInChI=1S/C11H18F2N2O/c1-4-10(16)15-6-5-14(8(2)3)7-9(15)11(12)13/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyPLFQCCJBYSYXJS-UHFFFAOYSA-N
XLogP1.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 51.36
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
(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one
CID 51074925
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
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
1-[3-(Difluoromethyl)-4-(1-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 135183382

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (CID 158493147) is 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)CC1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is PLFQCCJBYSYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O/c1-4-10(16)15-6-5-14(8(2)3)7-9(15)11(12)13/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 232.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158493147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).