3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline

C13H17BrFN3 — CID 155347990

IUPAC3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline
SMILESC=C(c1cc(C)c(Br)c(F)c1N)N1CCNCC1
InChIInChI=1S/C13H17BrFN3/c1-8-7-10(13(16)12(15)11(8)14)9(2)18-5-3-17-4-6-18/h7,17H,2-6,16H2,1H3
InChIKeyCJILWUWMQJVUEP-UHFFFAOYSA-N
MW314.20 g/mol
LogP2.35
Rot. Bonds2

About 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline

3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline (PubChem CID 155347990) has the molecular formula C13H17BrFN3 and a molecular weight of 314.20 g/mol. Its IUPAC name is 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline.

Molecular Properties

Compound Name3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline
PubChem CID155347990
Molecular FormulaC13H17BrFN3
Molecular Weight314.20 g/mol
Exact Mass313.06
IUPAC Name3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline
SMILESC=C(c1cc(C)c(Br)c(F)c1N)N1CCNCC1
InChIInChI=1S/C13H17BrFN3/c1-8-7-10(13(16)12(15)11(8)14)9(2)18-5-3-17-4-6-18/h7,17H,2-6,16H2,1H3
InChIKeyCJILWUWMQJVUEP-UHFFFAOYSA-N
XLogP2.35
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline?
The IUPAC name of 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline (CID 155347990) is 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline.
What is the SMILES notation for 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline?
The canonical SMILES for 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline is C=C(c1cc(C)c(Br)c(F)c1N)N1CCNCC1.
What is the InChIKey of 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline?
The InChIKey is CJILWUWMQJVUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3/c1-8-7-10(13(16)12(15)11(8)14)9(2)18-5-3-17-4-6-18/h7,17H,2-6,16H2,1H3.
What are the key properties of 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline?
3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline has a molecular weight of 314.20 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-4-methyl-6-(1-piperazin-1-ylethenyl)aniline is sourced from PubChem (CID 155347990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).