4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine

C11H9BrClFN2S — CID 66110955

IUPAC4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C11H9BrClFN2S/c12-7-3-9(15)10(4-8(7)14)16-5-6-1-2-11(13)17-6/h1-4,16H,5,15H2
InChIKeyMIZSISSBGMMEMT-UHFFFAOYSA-N
MW335.63 g/mol
LogP4.50
Rot. Bonds3

About 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine

4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine (PubChem CID 66110955) has the molecular formula C11H9BrClFN2S and a molecular weight of 335.63 g/mol. Its IUPAC name is 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine
PubChem CID66110955
Molecular FormulaC11H9BrClFN2S
Molecular Weight335.63 g/mol
Exact Mass333.93
IUPAC Name4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESNc1cc(Br)c(F)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C11H9BrClFN2S/c12-7-3-9(15)10(4-8(7)14)16-5-6-1-2-11(13)17-6/h1-4,16H,5,15H2
InChIKeyMIZSISSBGMMEMT-UHFFFAOYSA-N
XLogP4.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.63
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-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-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine (CID 66110955) is 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine is Nc1cc(Br)c(F)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is MIZSISSBGMMEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN2S/c12-7-3-9(15)10(4-8(7)14)16-5-6-1-2-11(13)17-6/h1-4,16H,5,15H2.
What are the key properties of 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 335.63 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(5-chlorothiophen-2-yl)methyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66110955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).