1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone

C19H19F2N3O3 — CID 2871886

IUPAC1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(F)c(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc1C
InChIInChI=1S/C19H19F2N3O3/c1-12-9-19(17(21)11-15(12)13(2)25)23-7-5-22(6-8-23)18-4-3-14(24(26)27)10-16(18)20/h3-4,9-11H,5-8H2,1-2H3
InChIKeyDGUDBCFTSJGFGF-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.71
Rot. Bonds4

About 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone

1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone (PubChem CID 2871886) has the molecular formula C19H19F2N3O3 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
PubChem CID2871886
Molecular FormulaC19H19F2N3O3
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
SMILESCC(=O)c1cc(F)c(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc1C
InChIInChI=1S/C19H19F2N3O3/c1-12-9-19(17(21)11-15(12)13(2)25)23-7-5-22(6-8-23)18-4-3-14(24(26)27)10-16(18)20/h3-4,9-11H,5-8H2,1-2H3
InChIKeyDGUDBCFTSJGFGF-UHFFFAOYSA-N
XLogP3.71
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethanone
CID 775594
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
1-[5-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1037110
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
1-[5-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1152757
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66712296
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
N-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-2-methylbenzamide
CID 47053983
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone?
The IUPAC name of 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone (CID 2871886) is 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone is CC(=O)c1cc(F)c(N2CCN(c3ccc([N+](=O)[O-])cc3F)CC2)cc1C.
What is the InChIKey of 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone?
The InChIKey is DGUDBCFTSJGFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O3/c1-12-9-19(17(21)11-15(12)13(2)25)23-7-5-22(6-8-23)18-4-3-14(24(26)27)10-16(18)20/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone?
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone has a molecular weight of 375.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 2871886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).