[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone

C18H18FN3O3 — CID 19323338

IUPAC[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H18FN3O3/c19-15-7-5-14(6-8-15)13-20-9-11-21(12-10-20)18(23)16-3-1-2-4-17(16)22(24)25/h1-8H,9-13H2
InChIKeyTXAZODKQHXIZCD-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.69
Rot. Bonds4

About [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 19323338) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID19323338
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H18FN3O3/c19-15-7-5-14(6-8-15)13-20-9-11-21(12-10-20)18(23)16-3-1-2-4-17(16)22(24)25/h1-8H,9-13H2
InChIKeyTXAZODKQHXIZCD-UHFFFAOYSA-N
XLogP2.69
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 19323338) is [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is TXAZODKQHXIZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c19-15-7-5-14(6-8-15)13-20-9-11-21(12-10-20)18(23)16-3-1-2-4-17(16)22(24)25/h1-8H,9-13H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 343.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 19323338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).