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

C20H24Cl2FN3O3 — CID 67760168

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride
SMILESCl.Cl.O=C(Cc1cccc([N+](=O)[O-])c1)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O3.2ClH/c21-18-6-4-16(5-7-18)14-22-8-10-23(11-9-22)15-20(25)13-17-2-1-3-19(12-17)24(26)27;;/h1-7,12H,8-11,13-15H2;2*1H
InChIKeyAYYXTFJNLBTQTJ-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.51
Rot. Bonds7

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

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride (PubChem CID 67760168) has the molecular formula C20H24Cl2FN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride
PubChem CID67760168
Molecular FormulaC20H24Cl2FN3O3
Molecular Weight444.33 g/mol
Exact Mass443.12
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride
SMILESCl.Cl.O=C(Cc1cccc([N+](=O)[O-])c1)CN1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O3.2ClH/c21-18-6-4-16(5-7-18)14-22-8-10-23(11-9-22)15-20(25)13-17-2-1-3-19(12-17)24(26)27;;/h1-7,12H,8-11,13-15H2;2*1H
InChIKeyAYYXTFJNLBTQTJ-UHFFFAOYSA-N
XLogP3.51
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.51
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-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride
CID 67730447
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride
CID 67730424
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one
CID 67730418
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366487
1-[(2-methylphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367306
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 16608517
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
2-(4-fluorophenyl)-1-[2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
CID 4568924
sodium 2-(3-nitrophenyl)acetate
CID 20571503

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride (CID 67760168) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride is Cl.Cl.O=C(Cc1cccc([N+](=O)[O-])c1)CN1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride?
The InChIKey is AYYXTFJNLBTQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3.2ClH/c21-18-6-4-16(5-7-18)14-22-8-10-23(11-9-22)15-20(25)13-17-2-1-3-19(12-17)24(26)27;;/h1-7,12H,8-11,13-15H2;2*1H.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride has a molecular weight of 444.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride is sourced from PubChem (CID 67760168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).