1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine

C12H9BrCl2INS — CID 103220625

IUPAC1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)c(Cl)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H9BrCl2INS/c1-17-11(10-5-7(13)12(15)18-10)6-2-3-9(16)8(14)4-6/h2-5,11,17H,1H3
InChIKeyVKNYFHGMHBQZJE-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.73
Rot. Bonds3

About 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine

1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine (PubChem CID 103220625) has the molecular formula C12H9BrCl2INS and a molecular weight of 476.99 g/mol. Its IUPAC name is 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
PubChem CID103220625
Molecular FormulaC12H9BrCl2INS
Molecular Weight476.99 g/mol
Exact Mass474.81
IUPAC Name1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)c(Cl)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C12H9BrCl2INS/c1-17-11(10-5-7(13)12(15)18-10)6-2-3-9(16)8(14)4-6/h2-5,11,17H,1H3
InChIKeyVKNYFHGMHBQZJE-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 102828331
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 102828344
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-methoxy-4-methylphenyl)-N-methylmethanamine
CID 102828202
1-(4-bromo-5-methylthiophen-2-yl)-1-(3-chloro-4-methylphenyl)-N-methylmethanamine
CID 102827397
1-(4-bromo-5-chlorothiophen-2-yl)-1-(2-chlorophenyl)-N-methylmethanamine
CID 102828263
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine
CID 80531186
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 102828588
1-(4-bromo-5-chlorothiophen-2-yl)-1-[3-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 102828345
1-(5-bromo-4-chlorothiophen-2-yl)-1-(3-bromo-4-fluorophenyl)-N-methylmethanamine
CID 114019799
1-(4-bromo-5-chlorothiophen-2-yl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 102828239
1-(2-chloro-4,5-dimethylphenyl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220536
1-(3-chloro-4-iodophenyl)-1-(2,5-dichlorophenyl)-N-methylmethanamine
CID 103215149

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
The IUPAC name of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine (CID 103220625) is 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine is CNC(c1ccc(I)c(Cl)c1)c1cc(Br)c(Cl)s1.
What is the InChIKey of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
The InChIKey is VKNYFHGMHBQZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2INS/c1-17-11(10-5-7(13)12(15)18-10)6-2-3-9(16)8(14)4-6/h2-5,11,17H,1H3.
What are the key properties of 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine?
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine has a molecular weight of 476.99 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine is sourced from PubChem (CID 103220625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).