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

C18H17FN4O5 — CID 138403244

IUPAC(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2
InChIKeyZPXJBWPENHAIHH-UHFFFAOYSA-N
MW388.36 g/mol
LogP2.60
Rot. Bonds5

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

(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 138403244) has the molecular formula C18H17FN4O5 and a molecular weight of 388.36 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID138403244
Molecular FormulaC18H17FN4O5
Molecular Weight388.36 g/mol
Exact Mass388.12
IUPAC Name(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2
InChIKeyZPXJBWPENHAIHH-UHFFFAOYSA-N
XLogP2.60
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 138403244) is (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZPXJBWPENHAIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2.
What are the key properties of (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone?
(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 388.36 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 138403244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).