1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine

C13H18FN3O2 — CID 2947734

IUPAC1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
SMILESCCN1CCN(c2cc(C)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-3-15-4-6-16(7-5-15)13-8-10(2)12(17(18)19)9-11(13)14/h8-9H,3-7H2,1-2H3
InChIKeyCSSWGVDTMHAWRI-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.18
Rot. Bonds3

About 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine

1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine (PubChem CID 2947734) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
PubChem CID2947734
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
SMILESCCN1CCN(c2cc(C)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-3-15-4-6-16(7-5-15)13-8-10(2)12(17(18)19)9-11(13)14/h8-9H,3-7H2,1-2H3
InChIKeyCSSWGVDTMHAWRI-UHFFFAOYSA-N
XLogP2.18
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine 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

1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
2-[4-(4-fluoro-5-methyl-2-nitrophenyl)piperazin-1-yl]acetonitrile
CID 103591253
3-[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-ium-1-yl]propanenitrile
CID 7108304
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 7414444
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8684914
1-[4-(4-ethylpiperazin-1-yl)-5-fluoro-2-methylphenyl]propan-1-one
CID 975939
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 545025
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
CID 5294976
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine?
The IUPAC name of 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine (CID 2947734) is 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine.
What is the SMILES notation for 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine?
The canonical SMILES for 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine is CCN1CCN(c2cc(C)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine?
The InChIKey is CSSWGVDTMHAWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-15-4-6-16(7-5-15)13-8-10(2)12(17(18)19)9-11(13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine?
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine has a molecular weight of 267.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine is sourced from PubChem (CID 2947734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).