1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

C16H22FN3O4 — CID 133373587

IUPAC1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(N2CCN(C(=O)C(C)(C)C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H22FN3O4/c1-16(2,3)15(21)19-7-5-18(6-8-19)12-10-14(24-4)11(17)9-13(12)20(22)23/h9-10H,5-8H2,1-4H3
InChIKeyPNMJNBDCCNBOIR-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.44
Rot. Bonds3

About 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 133373587) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID133373587
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC Name1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(N2CCN(C(=O)C(C)(C)C)CC2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H22FN3O4/c1-16(2,3)15(21)19-7-5-18(6-8-19)12-10-14(24-4)11(17)9-13(12)20(22)23/h9-10H,5-8H2,1-4H3
InChIKeyPNMJNBDCCNBOIR-UHFFFAOYSA-N
XLogP2.44
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 71970970
1-(4-fluoro-5-methoxy-2-nitrophenyl)-4-pyridin-4-ylpiperazine
CID 75426080
(2,5-dimethylfuran-3-yl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360170
(2-chloro-4-fluorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 133360595
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360093
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]benzonitrile
CID 133360839
(3-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360121
(2,6-dimethylmorpholin-4-yl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133373817
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylmethanamine
CID 63597808
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole
CID 133391156
(4-chlorophenyl)-[1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]methanone
CID 133360025

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 133373587) is 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is COc1cc(N2CCN(C(=O)C(C)(C)C)CC2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PNMJNBDCCNBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-16(2,3)15(21)19-7-5-18(6-8-19)12-10-14(24-4)11(17)9-13(12)20(22)23/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 339.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 133373587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).