1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

C14H15ClF3N3O2 — CID 78832653

IUPAC1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(C/C=C/Cl)CC1
InChIInChI=1S/C14H15ClF3N3O2/c15-4-1-5-19-6-8-20(9-7-19)12-3-2-11(14(16,17)18)10-13(12)21(22)23/h1-4,10H,5-9H2/b4-1+
InChIKeyQMNSAYGPYRQYJD-DAFODLJHSA-N
MW349.74 g/mol
LogP3.49
Rot. Bonds4

About 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine

1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 78832653) has the molecular formula C14H15ClF3N3O2 and a molecular weight of 349.74 g/mol. Its IUPAC name is 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID78832653
Molecular FormulaC14H15ClF3N3O2
Molecular Weight349.74 g/mol
Exact Mass349.08
IUPAC Name1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(C/C=C/Cl)CC1
InChIInChI=1S/C14H15ClF3N3O2/c15-4-1-5-19-6-8-20(9-7-19)12-3-2-11(14(16,17)18)10-13(12)21(22)23/h1-4,10H,5-9H2/b4-1+
InChIKeyQMNSAYGPYRQYJD-DAFODLJHSA-N
XLogP3.49
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 53.49
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

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 17385355
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
5-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 46632262
1-(3-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 18266686
2-[4-[6-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]ethanol
CID 6415702
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine (CID 78832653) is 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(C/C=C/Cl)CC1.
What is the InChIKey of 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is QMNSAYGPYRQYJD-DAFODLJHSA-N. The full InChI is InChI=1S/C14H15ClF3N3O2/c15-4-1-5-19-6-8-20(9-7-19)12-3-2-11(14(16,17)18)10-13(12)21(22)23/h1-4,10H,5-9H2/b4-1+.
What are the key properties of 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine?
1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 349.74 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-chloroprop-2-enyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 78832653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).