2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C18H17BrFN3O4 — CID 34890586

IUPAC2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1Br)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17BrFN3O4/c19-14-11-13(20)5-6-17(14)27-12-18(24)22-9-7-21(8-10-22)15-3-1-2-4-16(15)23(25)26/h1-6,11H,7-10,12H2
InChIKeySRGNPPSAZCFLSD-UHFFFAOYSA-N
MW438.25 g/mol
LogP3.22
Rot. Bonds5

About 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 34890586) has the molecular formula C18H17BrFN3O4 and a molecular weight of 438.25 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID34890586
Molecular FormulaC18H17BrFN3O4
Molecular Weight438.25 g/mol
Exact Mass437.04
IUPAC Name2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1Br)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H17BrFN3O4/c19-14-11-13(20)5-6-17(14)27-12-18(24)22-9-7-21(8-10-22)15-3-1-2-4-16(15)23(25)26/h1-6,11H,7-10,12H2
InChIKeySRGNPPSAZCFLSD-UHFFFAOYSA-N
XLogP3.22
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 53.22
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

2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 27825590
2-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]benzamide
CID 55413269
2-(2-bromo-4-fluorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 9081184
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 26556011
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
2-(3,4-dimethylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825521
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 41162792
methyl (E)-3-[3-methoxy-4-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethoxy]phenyl]prop-2-enoate
CID 36928018
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
2-(2-methoxyphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 30731868
2-(4-bromo-2-chlorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1233602

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 34890586) is 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is O=C(COc1ccc(F)cc1Br)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is SRGNPPSAZCFLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O4/c19-14-11-13(20)5-6-17(14)27-12-18(24)22-9-7-21(8-10-22)15-3-1-2-4-16(15)23(25)26/h1-6,11H,7-10,12H2.
What are the key properties of 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 438.25 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 34890586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).