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

C17H15FN4O5 — CID 3849279

IUPAC(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H15FN4O5/c18-12-1-3-13(4-2-12)19-7-9-20(10-8-19)17(23)15-6-5-14(21(24)25)11-16(15)22(26)27/h1-6,11H,7-10H2
InChIKeyOOXDYYTXNJEAGS-UHFFFAOYSA-N
MW374.33 g/mol
LogP2.60
Rot. Bonds4

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

(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 3849279) has the molecular formula C17H15FN4O5 and a molecular weight of 374.33 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID3849279
Molecular FormulaC17H15FN4O5
Molecular Weight374.33 g/mol
Exact Mass374.10
IUPAC Name(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H15FN4O5/c18-12-1-3-13(4-2-12)19-7-9-20(10-8-19)17(23)15-6-5-14(21(24)25)11-16(15)22(26)27/h1-6,11H,7-10H2
InChIKeyOOXDYYTXNJEAGS-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

(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
(2-nitro-4-phenylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 151936086
(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041970
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
[4-(4-fluorophenoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 16568601
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
(2-chloro-4-fluorophenyl)-[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 52807244
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 3849279) is (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is OOXDYYTXNJEAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O5/c18-12-1-3-13(4-2-12)19-7-9-20(10-8-19)17(23)15-6-5-14(21(24)25)11-16(15)22(26)27/h1-6,11H,7-10H2.
What are the key properties of (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
(2,4-dinitrophenyl)-[4-(4-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 (2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3849279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).