1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

C14H15ClF3N3O3 — CID 133285407

IUPAC1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15ClF3N3O3/c1-2-13(22)20-5-3-19(4-6-20)11-8-10(15)9(14(16,17)18)7-12(11)21(23)24/h7-8H,2-6H2,1H3
InChIKeyLGBJNEGYAJAKBY-UHFFFAOYSA-N
MW365.74 g/mol
LogP3.33
Rot. Bonds3

About 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one

1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (PubChem CID 133285407) has the molecular formula C14H15ClF3N3O3 and a molecular weight of 365.74 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
PubChem CID133285407
Molecular FormulaC14H15ClF3N3O3
Molecular Weight365.74 g/mol
Exact Mass365.08
IUPAC Name1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H15ClF3N3O3/c1-2-13(22)20-5-3-19(4-6-20)11-8-10(15)9(14(16,17)18)7-12(11)21(23)24/h7-8H,2-6H2,1H3
InChIKeyLGBJNEGYAJAKBY-UHFFFAOYSA-N
XLogP3.33
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 53.33
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'}

Analyze 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one 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

4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 52864203
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 3986576
2-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55370215
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]azetidine-3-carboxylic acid
CID 122064566
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 7325020
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(5-methylthiophen-2-yl)sulfonylpiperazine
CID 26448864
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazine
CID 24606737
4-[[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]methyl]-1,3-thiazole
CID 133276236
7-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 133293327
5-amino-1-[1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperidin-4-yl]imidazole-4-carboxamide
CID 100758338

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one (CID 133285407) is 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
The InChIKey is LGBJNEGYAJAKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O3/c1-2-13(22)20-5-3-19(4-6-20)11-8-10(15)9(14(16,17)18)7-12(11)21(23)24/h7-8H,2-6H2,1H3.
What are the key properties of 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one?
1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 365.74 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 133285407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).