1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone

C18H18FN3O3 — CID 26447855

IUPAC1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-13(23)14-6-7-16(15(19)12-14)20-8-10-21(11-9-20)17-4-2-3-5-18(17)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyGJUGABBDUJQNRK-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.26
Rot. Bonds4

About 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 26447855) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
PubChem CID26447855
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(F)c1
InChIInChI=1S/C18H18FN3O3/c1-13(23)14-6-7-16(15(19)12-14)20-8-10-21(11-9-20)17-4-2-3-5-18(17)22(24)25/h2-7,12H,8-11H2,1H3
InChIKeyGJUGABBDUJQNRK-UHFFFAOYSA-N
XLogP3.26
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.26
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

1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870
1-[3-fluoro-4-[4-(2-methyl-6-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 55904136
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
1-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-3-nitrophenyl]ethanone
CID 27817240
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N,2-diphenylacetamide
CID 55470526
(2S)-2-[4-(2-nitrophenyl)piperazin-1-yl]propanoic acid
CID 94397062
1-[3-nitro-4-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 103703802
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 8684853

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone (CID 26447855) is 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3ccccc3[N+](=O)[O-])CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is GJUGABBDUJQNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-13(23)14-6-7-16(15(19)12-14)20-8-10-21(11-9-20)17-4-2-3-5-18(17)22(24)25/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 343.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 26447855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).