2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C9H12FN3O — CID 149120935

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCNC[C@@H]1CC#N
InChIInChI=1S/C9H12FN3O/c1-7(10)9(14)13-5-4-12-6-8(13)2-3-11/h8,12H,1-2,4-6H2/t8-/m0/s1
InChIKeyQZMTZXHDVLVUFT-QMMMGPOBSA-N
MW197.21 g/mol
LogP0.18
Rot. Bonds2

About 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 149120935) has the molecular formula C9H12FN3O and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID149120935
Molecular FormulaC9H12FN3O
Molecular Weight197.21 g/mol
Exact Mass197.10
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCNC[C@@H]1CC#N
InChIInChI=1S/C9H12FN3O/c1-7(10)9(14)13-5-4-12-6-8(13)2-3-11/h8,12H,1-2,4-6H2/t8-/m0/s1
InChIKeyQZMTZXHDVLVUFT-QMMMGPOBSA-N
XLogP0.18
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Aminopiperidin-1-yl)-2-fluoroprop-2-en-1-one
CID 118426230
2-Fluoro-1-[3-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 123204702
2-fluoro-1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 153584656
(2S)-1-(2-fluoroprop-2-enoyl)piperazine-2-carbonitrile
CID 153584669
1-(2-Fluoroprop-2-enoyl)piperazine-2-carbonitrile
CID 155267417
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
CID 156062204
2-[1-(2-Fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156062206
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-iodopiperazin-2-yl]acetonitrile
CID 156062317
2-[(2R)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
CID 156531717
2-[1-(2-Fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
CID 156531730
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-propan-2-ylpiperazin-2-yl]acetonitrile
CID 156531732
2-[1-(2-Fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
CID 162736705

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 149120935) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCNC[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is QZMTZXHDVLVUFT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12FN3O/c1-7(10)9(14)13-5-4-12-6-8(13)2-3-11/h8,12H,1-2,4-6H2/t8-/m0/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 197.21 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 149120935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).