1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine

C16H17FN4O2 — CID 9109597

IUPAC1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H17FN4O2/c17-14-5-2-1-4-13(14)12-19-8-10-20(11-9-19)16-15(21(22)23)6-3-7-18-16/h1-7H,8-12H2
InChIKeyZLEJDGVAQZOJOB-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.45
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine

1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine (PubChem CID 9109597) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
PubChem CID9109597
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine
SMILESO=[N+]([O-])c1cccnc1N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H17FN4O2/c17-14-5-2-1-4-13(14)12-19-8-10-20(11-9-19)16-15(21(22)23)6-3-7-18-16/h1-7H,8-12H2
InChIKeyZLEJDGVAQZOJOB-UHFFFAOYSA-N
XLogP2.45
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.45
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 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine (CID 9109597) is 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine is O=[N+]([O-])c1cccnc1N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine?
The InChIKey is ZLEJDGVAQZOJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-14-5-2-1-4-13(14)12-19-8-10-20(11-9-19)16-15(21(22)23)6-3-7-18-16/h1-7H,8-12H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine?
1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine has a molecular weight of 316.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-4-(3-nitro-2-pyridinyl)piperazine is sourced from PubChem (CID 9109597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).