5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride

C18H23Cl2FN4O2 — CID 70086691

IUPAC5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride
SMILESCc1cc([N+](=O)[O-])c(N2CCN(Cc3cccc(F)c3)CC2)cc1N.Cl.Cl
InChIInChI=1S/C18H21FN4O2.2ClH/c1-13-9-18(23(24)25)17(11-16(13)20)22-7-5-21(6-8-22)12-14-3-2-4-15(19)10-14;;/h2-4,9-11H,5-8,12,20H2,1H3;2*1H
InChIKeyGAQJURVMDHUYOD-UHFFFAOYSA-N
MW417.31 g/mol
LogP3.79
Rot. Bonds4

About 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride

5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride (PubChem CID 70086691) has the molecular formula C18H23Cl2FN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride.

Molecular Properties

Compound Name5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride
PubChem CID70086691
Molecular FormulaC18H23Cl2FN4O2
Molecular Weight417.31 g/mol
Exact Mass416.12
IUPAC Name5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride
SMILESCc1cc([N+](=O)[O-])c(N2CCN(Cc3cccc(F)c3)CC2)cc1N.Cl.Cl
InChIInChI=1S/C18H21FN4O2.2ClH/c1-13-9-18(23(24)25)17(11-16(13)20)22-7-5-21(6-8-22)12-14-3-2-4-15(19)10-14;;/h2-4,9-11H,5-8,12,20H2,1H3;2*1H
InChIKeyGAQJURVMDHUYOD-UHFFFAOYSA-N
XLogP3.79
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
CID 70088079
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 56979941
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57087353
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57029310
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 57247974
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
1-(4,5-dimethoxy-2-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 54378771
1-(3,5-dimethyl-1H-pyrazol-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 90507425
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(1-methyl-4-nitropyrazol-3-yl)methanone
CID 19279160
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-[(3-fluorophenyl)methyl]-4-(4-methoxy-3-nitrophenyl)sulfonylpiperazine
CID 46809767

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride?
The IUPAC name of 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride (CID 70086691) is 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride.
What is the SMILES notation for 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride?
The canonical SMILES for 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride is Cc1cc([N+](=O)[O-])c(N2CCN(Cc3cccc(F)c3)CC2)cc1N.Cl.Cl.
What is the InChIKey of 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride?
The InChIKey is GAQJURVMDHUYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2.2ClH/c1-13-9-18(23(24)25)17(11-16(13)20)22-7-5-21(6-8-22)12-14-3-2-4-15(19)10-14;;/h2-4,9-11H,5-8,12,20H2,1H3;2*1H.
What are the key properties of 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride?
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride has a molecular weight of 417.31 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride is sourced from PubChem (CID 70086691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).