1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

C18H19ClFN3O5 — CID 11373271

IUPAC1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CN1CCN(c2ccc(F)cc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O5.ClH/c19-13-1-3-14(4-2-13)21-7-5-20(6-8-21)11-17(24)12-9-15(22(26)27)18(25)16(23)10-12;/h1-4,9-10,23,25H,5-8,11H2;1H
InChIKeyYGXXZUWKMMQIGA-UHFFFAOYSA-N
MW411.82 g/mol
LogP2.57
Rot. Bonds5

About 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride

1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (PubChem CID 11373271) has the molecular formula C18H19ClFN3O5 and a molecular weight of 411.82 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
PubChem CID11373271
Molecular FormulaC18H19ClFN3O5
Molecular Weight411.82 g/mol
Exact Mass411.10
IUPAC Name1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride
SMILESCl.O=C(CN1CCN(c2ccc(F)cc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O5.ClH/c19-13-1-3-14(4-2-13)21-7-5-20(6-8-21)11-17(24)12-9-15(22(26)27)18(25)16(23)10-12;/h1-4,9-10,23,25H,5-8,11H2;1H
InChIKeyYGXXZUWKMMQIGA-UHFFFAOYSA-N
XLogP2.57
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

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CID 5090901
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 87019545
N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
1-(2,3-dihydro-1H-indol-5-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 46256406
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride (CID 11373271) is 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is Cl.O=C(CN1CCN(c2ccc(F)cc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
The InChIKey is YGXXZUWKMMQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5.ClH/c19-13-1-3-14(4-2-13)21-7-5-20(6-8-21)11-17(24)12-9-15(22(26)27)18(25)16(23)10-12;/h1-4,9-10,23,25H,5-8,11H2;1H.
What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride?
1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride has a molecular weight of 411.82 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 11373271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).