[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone

C15H14FN3O4 — CID 2947023

IUPAC[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H14FN3O4/c16-12-10-11(19(21)22)3-4-13(12)17-5-7-18(8-6-17)15(20)14-2-1-9-23-14/h1-4,9-10H,5-8H2
InChIKeyNVSROMUDFRGGGF-UHFFFAOYSA-N
MW319.29 g/mol
LogP2.29
Rot. Bonds3

About [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 2947023) has the molecular formula C15H14FN3O4 and a molecular weight of 319.29 g/mol. Its IUPAC name is [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID2947023
Molecular FormulaC15H14FN3O4
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H14FN3O4/c16-12-10-11(19(21)22)3-4-13(12)17-5-7-18(8-6-17)15(20)14-2-1-9-23-14/h1-4,9-10H,5-8H2
InChIKeyNVSROMUDFRGGGF-UHFFFAOYSA-N
XLogP2.29
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 2947023) is [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is NVSROMUDFRGGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4/c16-12-10-11(19(21)22)3-4-13(12)17-5-7-18(8-6-17)15(20)14-2-1-9-23-14/h1-4,9-10H,5-8H2.
What are the key properties of [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 319.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 2947023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).