3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

C20H22FN3O3 — CID 110301268

IUPAC3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Cc1ccccc1F)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22FN3O3/c1-15(14-16-4-2-3-5-19(16)21)20(25)23-12-10-22(11-13-23)17-6-8-18(9-7-17)24(26)27/h2-9,15H,10-14H2,1H3
InChIKeyDNZJKAVMFABSAA-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.26
Rot. Bonds5

About 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one

3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (PubChem CID 110301268) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
PubChem CID110301268
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
SMILESCC(Cc1ccccc1F)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H22FN3O3/c1-15(14-16-4-2-3-5-19(16)21)20(25)23-12-10-22(11-13-23)17-6-8-18(9-7-17)24(26)27/h2-9,15H,10-14H2,1H3
InChIKeyDNZJKAVMFABSAA-UHFFFAOYSA-N
XLogP3.26
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(2-fluorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110298802
2-methyl-3-(2-methylsulfanyl-5-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 142988955
3-(2-fluorophenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 71857988
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
1-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
3-(2-fluorophenyl)-2-methyl-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110617982
benzyl 4-[3-(2-fluorophenyl)-2-methylpropanoyl]piperazine-1-carboxylate
CID 110352237
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(2-fluorophenyl)-2-methylpropan-1-one
CID 110352215
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 119418204

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one (CID 110301268) is 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is CC(Cc1ccccc1F)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is DNZJKAVMFABSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-15(14-16-4-2-3-5-19(16)21)20(25)23-12-10-22(11-13-23)17-6-8-18(9-7-17)24(26)27/h2-9,15H,10-14H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one?
3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 371.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110301268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).