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

C12H20F2N2O — CID 135165412

IUPAC1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(CC(F)F)C1
InChIInChI=1S/C12H20F2N2O/c1-4-12(17)15-5-6-16(9(2)3)10(8-15)7-11(13)14/h4,9-11H,1,5-8H2,2-3H3
InChIKeyONWVPCNRWUQZQY-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.75
Rot. Bonds4

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

1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135165412) has the molecular formula C12H20F2N2O and a molecular weight of 246.30 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135165412
Molecular FormulaC12H20F2N2O
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)C)C(CC(F)F)C1
InChIInChI=1S/C12H20F2N2O/c1-4-12(17)15-5-6-16(9(2)3)10(8-15)7-11(13)14/h4,9-11H,1,5-8H2,2-3H3
InChIKeyONWVPCNRWUQZQY-UHFFFAOYSA-N
XLogP1.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.75
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-[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156511039
1-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 156531720
(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carboxylic acid
CID 134500157
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 147998852
1-[3-(difluoromethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one;ethane
CID 156733263
1-[3-(2-methylpropyl)azetidin-1-yl]prop-2-en-1-one
CID 130318558
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112624811
(E)-5-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-1-(4-propan-2-ylpiperazin-1-yl)hex-2-en-1-one
CID 152978167
1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
CID 166406902
1-[2-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 136572489
1-[3-[(dimethylamino)methyl]-4-ethylpiperazin-1-yl]prop-2-en-1-one
CID 174260839
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one (CID 135165412) is 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(C)C)C(CC(F)F)C1.
What is the InChIKey of 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ONWVPCNRWUQZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O/c1-4-12(17)15-5-6-16(9(2)3)10(8-15)7-11(13)14/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one?
1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 246.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135165412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).