ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C14H16F3N3O4 — CID 4096049

IUPACethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O4/c1-2-24-13(21)19-7-5-18(6-8-19)11-4-3-10(14(15,16)17)9-12(11)20(22)23/h3-4,9H,2,5-8H2,1H3
InChIKeyZWKJOAAYGHNMBL-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.89
Rot. Bonds3

About ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 4096049) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID4096049
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Nameethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O4/c1-2-24-13(21)19-7-5-18(6-8-19)11-4-3-10(14(15,16)17)9-12(11)20(22)23/h3-4,9H,2,5-8H2,1H3
InChIKeyZWKJOAAYGHNMBL-UHFFFAOYSA-N
XLogP2.89
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 4096049) is ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ZWKJOAAYGHNMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-2-24-13(21)19-7-5-18(6-8-19)11-4-3-10(14(15,16)17)9-12(11)20(22)23/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 347.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 4096049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).