4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile

C18H14F3N5O4 — CID 133478173

IUPAC4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H14F3N5O4/c19-18(20,21)13-2-4-14(17(10-13)26(29)30)23-5-7-24(8-6-23)16-9-12(11-22)1-3-15(16)25(27)28/h1-4,9-10H,5-8H2
InChIKeyBTHITXSCRDETEQ-UHFFFAOYSA-N
MW421.34 g/mol
LogP3.72
Rot. Bonds4

About 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile

4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile (PubChem CID 133478173) has the molecular formula C18H14F3N5O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
PubChem CID133478173
Molecular FormulaC18H14F3N5O4
Molecular Weight421.34 g/mol
Exact Mass421.10
IUPAC Name4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H14F3N5O4/c19-18(20,21)13-2-4-14(17(10-13)26(29)30)23-5-7-24(8-6-23)16-9-12(11-22)1-3-15(16)25(27)28/h1-4,9-10H,5-8H2
InChIKeyBTHITXSCRDETEQ-UHFFFAOYSA-N
XLogP3.72
TPSA116.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]benzonitrile
CID 133478681
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile (CID 133478173) is 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
The InChIKey is BTHITXSCRDETEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O4/c19-18(20,21)13-2-4-14(17(10-13)26(29)30)23-5-7-24(8-6-23)16-9-12(11-22)1-3-15(16)25(27)28/h1-4,9-10H,5-8H2.
What are the key properties of 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile?
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile has a molecular weight of 421.34 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133478173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).