3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline

C10H12BrFN2 — CID 84709742

IUPAC3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline
SMILESNc1cc(F)c(N2CCCC2)c(Br)c1
InChIInChI=1S/C10H12BrFN2/c11-8-5-7(13)6-9(12)10(8)14-3-1-2-4-14/h5-6H,1-4,13H2
InChIKeySEJVFSMJSQSOFE-UHFFFAOYSA-N
MW259.12 g/mol
LogP2.77
Rot. Bonds1

About 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline

3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline (PubChem CID 84709742) has the molecular formula C10H12BrFN2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline
PubChem CID84709742
Molecular FormulaC10H12BrFN2
Molecular Weight259.12 g/mol
Exact Mass258.02
IUPAC Name3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline
SMILESNc1cc(F)c(N2CCCC2)c(Br)c1
InChIInChI=1S/C10H12BrFN2/c11-8-5-7(13)6-9(12)10(8)14-3-1-2-4-14/h5-6H,1-4,13H2
InChIKeySEJVFSMJSQSOFE-UHFFFAOYSA-N
XLogP2.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline 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 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline?
The IUPAC name of 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline (CID 84709742) is 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline.
What is the SMILES notation for 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline?
The canonical SMILES for 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline is Nc1cc(F)c(N2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline?
The InChIKey is SEJVFSMJSQSOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFN2/c11-8-5-7(13)6-9(12)10(8)14-3-1-2-4-14/h5-6H,1-4,13H2.
What are the key properties of 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline?
3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline has a molecular weight of 259.12 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-pyrrolidin-1-ylaniline is sourced from PubChem (CID 84709742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).