2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline

C9H6BrClFN3S — CID 84586847

IUPAC2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline
SMILESFc1ccc(Br)c(NCc2nnsc2Cl)c1
InChIInChI=1S/C9H6BrClFN3S/c10-6-2-1-5(12)3-7(6)13-4-8-9(11)16-15-14-8/h1-3,13H,4H2
InChIKeyHYJXACNRWYKQNA-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.71
Rot. Bonds3

About 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline

2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline (PubChem CID 84586847) has the molecular formula C9H6BrClFN3S and a molecular weight of 322.59 g/mol. Its IUPAC name is 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline
PubChem CID84586847
Molecular FormulaC9H6BrClFN3S
Molecular Weight322.59 g/mol
Exact Mass320.91
IUPAC Name2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline
SMILESFc1ccc(Br)c(NCc2nnsc2Cl)c1
InChIInChI=1S/C9H6BrClFN3S/c10-6-2-1-5(12)3-7(6)13-4-8-9(11)16-15-14-8/h1-3,13H,4H2
InChIKeyHYJXACNRWYKQNA-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline 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-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline?
The IUPAC name of 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline (CID 84586847) is 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline is Fc1ccc(Br)c(NCc2nnsc2Cl)c1.
What is the InChIKey of 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline?
The InChIKey is HYJXACNRWYKQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3S/c10-6-2-1-5(12)3-7(6)13-4-8-9(11)16-15-14-8/h1-3,13H,4H2.
What are the key properties of 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline?
2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline has a molecular weight of 322.59 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-chlorothiadiazol-4-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 84586847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).