2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline

C11H14BrFN4O2 — CID 4917904

IUPAC2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
SMILESCN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2Br)CC1
InChIInChI=1S/C11H14BrFN4O2/c1-15-2-4-16(5-3-15)11-7(13)6-8(17(18)19)10(14)9(11)12/h6H,2-5,14H2,1H3
InChIKeyRACFLPSMECACPB-UHFFFAOYSA-N
MW333.16 g/mol
LogP1.83
Rot. Bonds2

About 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline

2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline (PubChem CID 4917904) has the molecular formula C11H14BrFN4O2 and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
PubChem CID4917904
Molecular FormulaC11H14BrFN4O2
Molecular Weight333.16 g/mol
Exact Mass332.03
IUPAC Name2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
SMILESCN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2Br)CC1
InChIInChI=1S/C11H14BrFN4O2/c1-15-2-4-16(5-3-15)11-7(13)6-8(17(18)19)10(14)9(11)12/h6H,2-5,14H2,1H3
InChIKeyRACFLPSMECACPB-UHFFFAOYSA-N
XLogP1.83
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
The IUPAC name of 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline (CID 4917904) is 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline.
What is the SMILES notation for 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
The canonical SMILES for 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline is CN1CCN(c2c(F)cc([N+](=O)[O-])c(N)c2Br)CC1.
What is the InChIKey of 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
The InChIKey is RACFLPSMECACPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN4O2/c1-15-2-4-16(5-3-15)11-7(13)6-8(17(18)19)10(14)9(11)12/h6H,2-5,14H2,1H3.
What are the key properties of 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline?
2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline has a molecular weight of 333.16 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline is sourced from PubChem (CID 4917904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).