2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile

C12H13F2N3 — CID 82116841

IUPAC2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H13F2N3/c13-10-1-2-12(11(14)9-10)17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8H2
InChIKeyGXSPFPPHCDXNEQ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.61
Rot. Bonds2

About 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile

2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile (PubChem CID 82116841) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile
PubChem CID82116841
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C12H13F2N3/c13-10-1-2-12(11(14)9-10)17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8H2
InChIKeyGXSPFPPHCDXNEQ-UHFFFAOYSA-N
XLogP1.61
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
1-[4-fluoro-2-(methylamino)phenyl]-1,4-azaborinane-4-carbonitrile
CID 143665905
1-(2,4-difluorophenyl)-4-hexylpiperazine
CID 59254947
1-(2,4-difluorophenyl)piperazin-4-ium
CID 7004236
1-(2,4-difluorophenyl)-4-propan-2-ylpiperazine
CID 20613804
2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl carbamate
CID 175030898
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
CID 82115548
3-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]-6-fluoro-1,2-benzoxazole
CID 171704882
1-deuterio-4-(2,4-difluorophenyl)piperazine
CID 175828610
1-(2,4-difluorophenyl)piperidin-4-ol
CID 10584688
3-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 2915650
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile (CID 82116841) is 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile?
The InChIKey is GXSPFPPHCDXNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c13-10-1-2-12(11(14)9-10)17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8H2.
What are the key properties of 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile?
2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile has a molecular weight of 237.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-difluorophenyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 82116841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).