2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile

C13H13F3N4O2 — CID 2742058

IUPAC2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)10-1-2-11(12(9-10)20(21)22)19-7-5-18(4-3-17)6-8-19/h1-2,9H,4-8H2
InChIKeyINZMMYZRHWIWMN-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.26
Rot. Bonds3

About 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile (PubChem CID 2742058) has the molecular formula C13H13F3N4O2 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
PubChem CID2742058
Molecular FormulaC13H13F3N4O2
Molecular Weight314.27 g/mol
Exact Mass314.10
IUPAC Name2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H13F3N4O2/c14-13(15,16)10-1-2-11(12(9-10)20(21)22)19-7-5-18(4-3-17)6-8-19/h1-2,9H,4-8H2
InChIKeyINZMMYZRHWIWMN-UHFFFAOYSA-N
XLogP2.26
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 78832653
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 17385355
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
2-[4-(2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 16656297
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55356771
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile (CID 2742058) is 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
The InChIKey is INZMMYZRHWIWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2/c14-13(15,16)10-1-2-11(12(9-10)20(21)22)19-7-5-18(4-3-17)6-8-19/h1-2,9H,4-8H2.
What are the key properties of 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile?
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile has a molecular weight of 314.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 2742058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).