1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid

C20H22ClFN2O4 — CID 2874376

IUPAC1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20ClFN2.C2H2O4/c19-18-7-2-1-5-16(18)14-22-10-8-21(9-11-22)13-15-4-3-6-17(20)12-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyXMOLTWAALAMOEO-UHFFFAOYSA-N
MW408.86 g/mol
LogP2.95
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid

1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid (PubChem CID 2874376) has the molecular formula C20H22ClFN2O4 and a molecular weight of 408.86 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
PubChem CID2874376
Molecular FormulaC20H22ClFN2O4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
SMILESFc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H20ClFN2.C2H2O4/c19-18-7-2-1-5-16(18)14-22-10-8-21(9-11-22)13-15-4-3-6-17(20)12-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyXMOLTWAALAMOEO-UHFFFAOYSA-N
XLogP2.95
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 16195106
[4-(3-Chloro-benzyl)-piperazin-1-yl]-(2-fluoro-phenyl)-methanone
CID 648267
1-(4-Chlorobenzyl)-4-(3-methylbenzyl)piperazine oxalate
CID 2874471
1-[4-(4-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 2880185
1-(2-Chlorobenzyl)-4-(phenylacetyl)piperazine
CID 17366421
1-[4-(3-Chloro-benzyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 17385010
Cetirizine Impurity C dihydrochloride
CID 129318506
[(2-Chlorophenyl)methyl][(4-fluorophenyl)methyl]amine; oxalic acid
CID 16195083
1-[(3-Chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 90486098
2-Chlorocetirizine
CID 53651410
1-[(2-Chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 876730
1-[(2-Fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366984

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid (CID 2874376) is 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid is Fc1cccc(CN2CCN(Cc3ccccc3Cl)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
The InChIKey is XMOLTWAALAMOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2.C2H2O4/c19-18-7-2-1-5-16(18)14-22-10-8-21(9-11-22)13-15-4-3-6-17(20)12-15;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid?
1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid has a molecular weight of 408.86 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 2874376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).