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

C18H18FN3O3 — CID 2964854

IUPAC(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3/c1-13-12-14(22(24)25)6-7-17(13)20-8-10-21(11-9-20)18(23)15-4-2-3-5-16(15)19/h2-7,12H,8-11H2,1H3
InChIKeyWZPUWRLNCSHSCN-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.00
Rot. Bonds3

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

(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2964854) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2964854
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
SMILESCc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H18FN3O3/c1-13-12-14(22(24)25)6-7-17(13)20-8-10-21(11-9-20)18(23)15-4-2-3-5-16(15)19/h2-7,12H,8-11H2,1H3
InChIKeyWZPUWRLNCSHSCN-UHFFFAOYSA-N
XLogP3.00
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
[4-(2-fluorobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 579725
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
1H-indol-2-yl-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 174696608
N-(2-fluorophenyl)-2-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]acetamide
CID 133417299
1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
(2-fluorophenyl)-(5-nitro-2,3-dihydroindol-1-yl)methanone
CID 17421569
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
(2-fluorophenyl)-[4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperazin-1-yl]methanone
CID 24652838
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone (CID 2964854) is (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone is Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is WZPUWRLNCSHSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-13-12-14(22(24)25)6-7-17(13)20-8-10-21(11-9-20)18(23)15-4-2-3-5-16(15)19/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 343.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2964854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).