2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile

C11H16FN3O — CID 167122793

IUPAC2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile
SMILESCN1CCN(C(=O)/C=C/CF)[C@@H](CC#N)C1
InChIInChI=1S/C11H16FN3O/c1-14-7-8-15(10(9-14)4-6-13)11(16)3-2-5-12/h2-3,10H,4-5,7-9H2,1H3/b3-2+/t10-/m0/s1
InChIKeyMDIKZGHOOCGOJC-PBKGFPTLSA-N
MW225.27 g/mol
LogP0.57
Rot. Bonds3

About 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile (PubChem CID 167122793) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile
PubChem CID167122793
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile
SMILESCN1CCN(C(=O)/C=C/CF)[C@@H](CC#N)C1
InChIInChI=1S/C11H16FN3O/c1-14-7-8-15(10(9-14)4-6-13)11(16)3-2-5-12/h2-3,10H,4-5,7-9H2,1H3/b3-2+/t10-/m0/s1
InChIKeyMDIKZGHOOCGOJC-PBKGFPTLSA-N
XLogP0.57
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.57
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

2-(1-acetyl-4-methylpiperazin-2-yl)acetonitrile
CID 167064980
2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
CID 162736705
2-[1-(2-aminoacetyl)-4-methylpiperazin-2-yl]acetonitrile
CID 164904599
2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 162736652
2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
CID 155793920
2-[1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611529
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(4-methylmorpholin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138637755
2-[(2R)-1-[(E)-5-fluoro-2-oxopent-3-enyl]piperazin-2-yl]acetonitrile
CID 162736833
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
2-[(2S)-4-[7-(2,3-dichlorophenyl)-2-[[(1S,3S)-3-(dimethylamino)cyclopentyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 155793955
2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 165008432
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 154644305

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile (CID 167122793) is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile is CN1CCN(C(=O)/C=C/CF)[C@@H](CC#N)C1.
What is the InChIKey of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile?
The InChIKey is MDIKZGHOOCGOJC-PBKGFPTLSA-N. The full InChI is InChI=1S/C11H16FN3O/c1-14-7-8-15(10(9-14)4-6-13)11(16)3-2-5-12/h2-3,10H,4-5,7-9H2,1H3/b3-2+/t10-/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile?
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile has a molecular weight of 225.27 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).