1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine

C17H15ClF3N3O2 — CID 4838566

IUPAC1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15ClF3N3O2/c18-13-4-5-15(16(11-13)24(25)26)23-8-6-22(7-9-23)14-3-1-2-12(10-14)17(19,20)21/h1-5,10-11H,6-9H2
InChIKeyMXXRDWVBIHPMFX-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.59
Rot. Bonds3

About 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine

1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 4838566) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID4838566
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15ClF3N3O2/c18-13-4-5-15(16(11-13)24(25)26)23-8-6-22(7-9-23)14-3-1-2-12(10-14)17(19,20)21/h1-5,10-11H,6-9H2
InChIKeyMXXRDWVBIHPMFX-UHFFFAOYSA-N
XLogP4.59
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Flumetralin
CID 62210
1-(5-Chloro-2-nitrophenyl)piperidine
CID 3096079
1-[2-Nitro-4-(trifluoromethyl)phenyl]piperidine
CID 2775751
1-(4-Chloro-2-nitrophenyl)piperidine
CID 285318
1-(4-Chloro-2-nitrophenyl)-4-[3-(4-chlorophenyl)acryloyl]piperazine
CID 5730343
N-(3-chloro-5-fluorophenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 145952394
2-[[4-(4-Chloro-2-nitrophenyl)piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 156019833
4-chloro-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 2764975
Cambridge id 5424490
CID 2845729
7-Chloro-1-oxido-4-oxo-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-4-ium-2-carbonitrile
CID 10575511
7-Chloro-3-(4-fluorophenyl)-1,4-dioxido-quinoxaline-1,4-diium-2-carbonitrile
CID 25111460
1-[2-Nitro-4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2854317

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine (CID 4838566) is 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(Cl)ccc1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is MXXRDWVBIHPMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c18-13-4-5-15(16(11-13)24(25)26)23-8-6-22(7-9-23)14-3-1-2-12(10-14)17(19,20)21/h1-5,10-11H,6-9H2.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine?
1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 385.77 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 4838566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).