1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine

C12H16FN3O2 — CID 2947839

IUPAC1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-2-14-5-7-15(8-6-14)12-4-3-10(16(17)18)9-11(12)13/h3-4,9H,2,5-8H2,1H3
InChIKeyXMJXGMZBNFICRS-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.88
Rot. Bonds3

About 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine

1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine (PubChem CID 2947839) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine
PubChem CID2947839
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C12H16FN3O2/c1-2-14-5-7-15(8-6-14)12-4-3-10(16(17)18)9-11(12)13/h3-4,9H,2,5-8H2,1H3
InChIKeyXMJXGMZBNFICRS-UHFFFAOYSA-N
XLogP1.88
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The IUPAC name of 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine (CID 2947839) is 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The canonical SMILES for 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine is CCN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine?
The InChIKey is XMJXGMZBNFICRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-2-14-5-7-15(8-6-14)12-4-3-10(16(17)18)9-11(12)13/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine?
1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine has a molecular weight of 253.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-fluoro-4-nitrophenyl)piperazine is sourced from PubChem (CID 2947839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).