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

C10H14FN3O — CID 162736705

IUPAC2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(C)CC1CC#N
InChIInChI=1S/C10H14FN3O/c1-8(11)10(15)14-6-5-13(2)7-9(14)3-4-12/h9H,1,3,5-7H2,2H3
InChIKeyUIURRFAHNCLQKU-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.53
Rot. Bonds2

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

2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile (PubChem CID 162736705) has the molecular formula C10H14FN3O and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
PubChem CID162736705
Molecular FormulaC10H14FN3O
Molecular Weight211.24 g/mol
Exact Mass211.11
IUPAC Name2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(C)CC1CC#N
InChIInChI=1S/C10H14FN3O/c1-8(11)10(15)14-6-5-13(2)7-9(14)3-4-12/h9H,1,3,5-7H2,2H3
InChIKeyUIURRFAHNCLQKU-UHFFFAOYSA-N
XLogP0.53
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.53
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-aminoacetyl)-4-methylpiperazin-2-yl]acetonitrile
CID 164904599
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-methylpiperazin-2-yl]acetonitrile
CID 167122793
2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 162736652
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-(7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 138611454
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 166819110
2-[(2S)-4-[7-(1-benzothiophen-7-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 166819506
3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane
CID 164922125
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydroisoquinolin-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperazin-2-yl]acetonitrile
CID 166818937
2-[(2S)-4-[8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 154644454
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 166818589
2-[(2S)-4-[7-(1-benzothiophen-4-yl)-3-(cyanomethyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 169323417

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile (CID 162736705) is 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(C)CC1CC#N.
What is the InChIKey of 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile?
The InChIKey is UIURRFAHNCLQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O/c1-8(11)10(15)14-6-5-13(2)7-9(14)3-4-12/h9H,1,3,5-7H2,2H3.
What are the key properties of 2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile?
2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile has a molecular weight of 211.24 g/mol, XLogP of 0.53, 2 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-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 162736705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).