1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

C11H18F2N2O — CID 135165331

IUPAC1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(C(F)F)C1
InChIInChI=1S/C11H18F2N2O/c1-4-10(16)14-5-6-15(8(2)3)9(7-14)11(12)13/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyMLSMATLZDAOABH-UHFFFAOYSA-N
MW232.27 g/mol
LogP1.36
Rot. Bonds3

About 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one

1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135165331) has the molecular formula C11H18F2N2O and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135165331
Molecular FormulaC11H18F2N2O
Molecular Weight232.27 g/mol
Exact Mass232.14
IUPAC Name1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(C(F)F)C1
InChIInChI=1S/C11H18F2N2O/c1-4-10(16)14-5-6-15(8(2)3)9(7-14)11(12)13/h4,8-9,11H,1,5-7H2,2-3H3
InChIKeyMLSMATLZDAOABH-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'}

Analyze 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (CID 135165331) is 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)C(C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is MLSMATLZDAOABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O/c1-4-10(16)14-5-6-15(8(2)3)9(7-14)11(12)13/h4,8-9,11H,1,5-7H2,2-3H3.
What are the key properties of 1-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
1-[3-(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-[3-(difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135165331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).