1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine

C18H16F3N7O2 — CID 4780862

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H16F3N7O2/c19-18(20,21)13-6-7-15(16(12-13)28(29)30)25-8-10-26(11-9-25)17-22-23-24-27(17)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyPJPCCKODMGZULU-UHFFFAOYSA-N
MW419.37 g/mol
LogP2.92
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine

1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine (PubChem CID 4780862) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine
PubChem CID4780862
Molecular FormulaC18H16F3N7O2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H16F3N7O2/c19-18(20,21)13-6-7-15(16(12-13)28(29)30)25-8-10-26(11-9-25)17-22-23-24-27(17)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyPJPCCKODMGZULU-UHFFFAOYSA-N
XLogP2.92
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine (CID 4780862) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine?
The InChIKey is PJPCCKODMGZULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O2/c19-18(20,21)13-6-7-15(16(12-13)28(29)30)25-8-10-26(11-9-25)17-22-23-24-27(17)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine?
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine has a molecular weight of 419.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(1-phenyltetrazol-5-yl)piperazine is sourced from PubChem (CID 4780862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).