2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline

C10H12BrFN4O2 — CID 4689283

IUPAC2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline
SMILESNc1c([N+](=O)[O-])cc(F)c(N2CCNCC2)c1Br
InChIInChI=1S/C10H12BrFN4O2/c11-8-9(13)7(16(17)18)5-6(12)10(8)15-3-1-14-2-4-15/h5,14H,1-4,13H2
InChIKeyGJBNQONAXIDUNY-UHFFFAOYSA-N
MW319.13 g/mol
LogP1.49
Rot. Bonds2

About 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline

2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline (PubChem CID 4689283) has the molecular formula C10H12BrFN4O2 and a molecular weight of 319.13 g/mol. Its IUPAC name is 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline.

Molecular Properties

Compound Name2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline
PubChem CID4689283
Molecular FormulaC10H12BrFN4O2
Molecular Weight319.13 g/mol
Exact Mass318.01
IUPAC Name2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline
SMILESNc1c([N+](=O)[O-])cc(F)c(N2CCNCC2)c1Br
InChIInChI=1S/C10H12BrFN4O2/c11-8-9(13)7(16(17)18)5-6(12)10(8)15-3-1-14-2-4-15/h5,14H,1-4,13H2
InChIKeyGJBNQONAXIDUNY-UHFFFAOYSA-N
XLogP1.49
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 51.49
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline?
The IUPAC name of 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline (CID 4689283) is 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline.
What is the SMILES notation for 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline?
The canonical SMILES for 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline is Nc1c([N+](=O)[O-])cc(F)c(N2CCNCC2)c1Br.
What is the InChIKey of 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline?
The InChIKey is GJBNQONAXIDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN4O2/c11-8-9(13)7(16(17)18)5-6(12)10(8)15-3-1-14-2-4-15/h5,14H,1-4,13H2.
What are the key properties of 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline?
2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline has a molecular weight of 319.13 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-6-nitro-3-piperazin-1-ylaniline is sourced from PubChem (CID 4689283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).