(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C17H15FN4O5 — CID 2496852

IUPAC(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H15FN4O5/c18-15-3-1-2-4-16(15)19-5-7-20(8-6-19)17(23)12-9-13(21(24)25)11-14(10-12)22(26)27/h1-4,9-11H,5-8H2
InChIKeyUAMPFYRAYMRDAW-UHFFFAOYSA-N
MW374.33 g/mol
LogP2.60
Rot. Bonds4

About (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 2496852) has the molecular formula C17H15FN4O5 and a molecular weight of 374.33 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID2496852
Molecular FormulaC17H15FN4O5
Molecular Weight374.33 g/mol
Exact Mass374.10
IUPAC Name(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H15FN4O5/c18-15-3-1-2-4-16(15)19-5-7-20(8-6-19)17(23)12-9-13(21(24)25)11-14(10-12)22(26)27/h1-4,9-11H,5-8H2
InChIKeyUAMPFYRAYMRDAW-UHFFFAOYSA-N
XLogP2.60
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
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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Related Compounds

ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 2496852) is (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is UAMPFYRAYMRDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O5/c18-15-3-1-2-4-16(15)19-5-7-20(8-6-19)17(23)12-9-13(21(24)25)11-14(10-12)22(26)27/h1-4,9-11H,5-8H2.
What are the key properties of (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 374.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2496852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).