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

C12H10BrClINS — CID 80531186

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)cc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H10BrClINS/c1-16-11(7-2-4-8(15)5-3-7)10-6-9(14)12(13)17-10/h2-6,11,16H,1H3
InChIKeyXKZVCKHXPMSZCL-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.08
Rot. Bonds3

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

1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine (PubChem CID 80531186) has the molecular formula C12H10BrClINS and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine
PubChem CID80531186
Molecular FormulaC12H10BrClINS
Molecular Weight442.55 g/mol
Exact Mass440.85
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine
SMILESCNC(c1ccc(I)cc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H10BrClINS/c1-16-11(7-2-4-8(15)5-3-7)10-6-9(14)12(13)17-10/h2-6,11,16H,1H3
InChIKeyXKZVCKHXPMSZCL-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998838
1-(5-bromo-4-chlorothiophen-2-yl)-1-(3-bromo-4-fluorophenyl)-N-methylmethanamine
CID 114019799
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628654
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-(5-methylfuran-3-yl)methanamine
CID 114820351
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-N-methylmethanamine
CID 80531221
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 80531387
1-(5-bromo-4-chlorothiophen-2-yl)-1-(3-bromothiophen-2-yl)-N-methylmethanamine
CID 80530701
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-(2-methylphenyl)methanamine
CID 80531204
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 80532880
1-(5-bromo-4-chlorothiophen-2-yl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 80530702
1-(4-bromo-5-chlorothiophen-2-yl)-1-(3-chloro-4-iodophenyl)-N-methylmethanamine
CID 103220625
1-(4-chlorophenyl)-1-(4-iodophenyl)-N-methylmethanamine
CID 43481387

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine (CID 80531186) is 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine is CNC(c1ccc(I)cc1)c1cc(Cl)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine?
The InChIKey is XKZVCKHXPMSZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClINS/c1-16-11(7-2-4-8(15)5-3-7)10-6-9(14)12(13)17-10/h2-6,11,16H,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine?
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine has a molecular weight of 442.55 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine is sourced from PubChem (CID 80531186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).