2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile

C12H18FN3O — CID 156531730

IUPAC2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(C(C)C)CC1CC#N
InChIInChI=1S/C12H18FN3O/c1-9(2)15-6-7-16(12(17)10(3)13)11(8-15)4-5-14/h9,11H,3-4,6-8H2,1-2H3
InChIKeyJBTFEQXCSHFMKA-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.30
Rot. Bonds3

About 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile

2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile (PubChem CID 156531730) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
PubChem CID156531730
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(C(C)C)CC1CC#N
InChIInChI=1S/C12H18FN3O/c1-9(2)15-6-7-16(12(17)10(3)13)11(8-15)4-5-14/h9,11H,3-4,6-8H2,1-2H3
InChIKeyJBTFEQXCSHFMKA-UHFFFAOYSA-N
XLogP1.30
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(cyanomethyl)-4-(2-fluoroprop-2-enoyl)piperazine-1-carboxylate
CID 178315570
1-[3-(Dimethylamino)piperidin-1-yl]-2-fluoroprop-2-en-1-one
CID 123325579
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165366
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
(Z)-4-(dimethylamino)-1-(4-ethyl-3-methylpiperazin-1-yl)-2-fluorobut-2-en-1-one
CID 142388383
1-[3-(2,2-Difluoroethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 146289749
(Z)-4-(dimethylamino)-1-(3,4-dimethylpiperazin-1-yl)-2-fluorobut-2-en-1-one
CID 147513475
2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 149120935
N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-2-fluoroprop-2-enamide
CID 154627884
2-fluoro-1-[(3S)-4-iodo-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 155332146
1-(4-Butan-2-yl-3-fluoropiperazin-1-yl)prop-2-en-1-one
CID 155474816

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile (CID 156531730) is 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(C(C)C)CC1CC#N.
What is the InChIKey of 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
The InChIKey is JBTFEQXCSHFMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-9(2)15-6-7-16(12(17)10(3)13)11(8-15)4-5-14/h9,11H,3-4,6-8H2,1-2H3.
What are the key properties of 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile?
2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile has a molecular weight of 239.29 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 156531730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).