4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine

C13H19BrFN3 — CID 66110748

IUPAC4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCCN1CCCC1
InChIInChI=1S/C13H19BrFN3/c14-10-8-12(16)13(9-11(10)15)17-4-3-7-18-5-1-2-6-18/h8-9,17H,1-7,16H2
InChIKeyIMGVTZJGIQIEAG-UHFFFAOYSA-N
MW316.22 g/mol
LogP3.07
Rot. Bonds5

About 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine (PubChem CID 66110748) has the molecular formula C13H19BrFN3 and a molecular weight of 316.22 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
PubChem CID66110748
Molecular FormulaC13H19BrFN3
Molecular Weight316.22 g/mol
Exact Mass315.07
IUPAC Name4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCCCN1CCCC1
InChIInChI=1S/C13H19BrFN3/c14-10-8-12(16)13(9-11(10)15)17-4-3-7-18-5-1-2-6-18/h8-9,17H,1-7,16H2
InChIKeyIMGVTZJGIQIEAG-UHFFFAOYSA-N
XLogP3.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine 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 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine (CID 66110748) is 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine is Nc1cc(Br)c(F)cc1NCCCN1CCCC1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine?
The InChIKey is IMGVTZJGIQIEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3/c14-10-8-12(16)13(9-11(10)15)17-4-3-7-18-5-1-2-6-18/h8-9,17H,1-7,16H2.
What are the key properties of 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine has a molecular weight of 316.22 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 66110748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).