1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane

C11H20F2N2O — CID 156733263

IUPAC1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCN(C)C(C(F)F)C1.CC
InChIInChI=1S/C9H14F2N2O.C2H6/c1-3-8(14)13-5-4-12(2)7(6-13)9(10)11;1-2/h3,7,9H,1,4-6H2,2H3;1-2H3
InChIKeyAZHGLDBWLAOALE-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.61
Rot. Bonds2

About 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane

1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane (PubChem CID 156733263) has the molecular formula C11H20F2N2O and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane
PubChem CID156733263
Molecular FormulaC11H20F2N2O
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Name1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1CCN(C)C(C(F)F)C1.CC
InChIInChI=1S/C9H14F2N2O.C2H6/c1-3-8(14)13-5-4-12(2)7(6-13)9(10)11;1-2/h3,7,9H,1,4-6H2,2H3;1-2H3
InChIKeyAZHGLDBWLAOALE-UHFFFAOYSA-N
XLogP1.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.61
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

1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 147998852
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
1-[2-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 136572489
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 166662828
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
CID 166406902
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887
2-methyl-4-prop-2-enoylpiperazine-1-carboxylic acid
CID 135149025
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane (CID 156733263) is 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCN(C)C(C(F)F)C1.CC.
What is the InChIKey of 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is AZHGLDBWLAOALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O.C2H6/c1-3-8(14)13-5-4-12(2)7(6-13)9(10)11;1-2/h3,7,9H,1,4-6H2,2H3;1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane?
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 234.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 156733263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).