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

C18H19FN3O3+ — CID 3684044

IUPAC(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18FN3O3/c19-16-5-3-15(4-6-16)18(23)21-11-9-20(10-12-21)13-14-1-7-17(8-2-14)22(24)25/h1-8H,9-13H2/p+1
InChIKeyOZCAUFRCMBUQFV-UHFFFAOYSA-O
MW344.37 g/mol
LogP1.27
Rot. Bonds4

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

(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 3684044) has the molecular formula C18H19FN3O3+ and a molecular weight of 344.37 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID3684044
Molecular FormulaC18H19FN3O3+
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C18H18FN3O3/c19-16-5-3-15(4-6-16)18(23)21-11-9-20(10-12-21)13-14-1-7-17(8-2-14)22(24)25/h1-8H,9-13H2/p+1
InChIKeyOZCAUFRCMBUQFV-UHFFFAOYSA-O
XLogP1.27
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
(3,4-dimethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748211
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 3684044) is (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone is O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is OZCAUFRCMBUQFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN3O3/c19-16-5-3-15(4-6-16)18(23)21-11-9-20(10-12-21)13-14-1-7-17(8-2-14)22(24)25/h1-8H,9-13H2/p+1.
What are the key properties of (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 344.37 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 3684044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).