1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine

C13H12BrFINOS — CID 103394542

IUPAC1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1csc(I)c1)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C13H12BrFINOS/c1-17-13(7-3-12(16)19-6-7)8-4-9(14)10(15)5-11(8)18-2/h3-6,13,17H,1-2H3
InChIKeyMXOAEMYRUGTNBT-UHFFFAOYSA-N
MW456.12 g/mol
LogP4.57
Rot. Bonds4

About 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine

1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine (PubChem CID 103394542) has the molecular formula C13H12BrFINOS and a molecular weight of 456.12 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
PubChem CID103394542
Molecular FormulaC13H12BrFINOS
Molecular Weight456.12 g/mol
Exact Mass454.89
IUPAC Name1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1csc(I)c1)c1cc(Br)c(F)cc1OC
InChIInChI=1S/C13H12BrFINOS/c1-17-13(7-3-12(16)19-6-7)8-4-9(14)10(15)5-11(8)18-2/h3-6,13,17H,1-2H3
InChIKeyMXOAEMYRUGTNBT-UHFFFAOYSA-N
XLogP4.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.12
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-4-fluoro-2-methoxyphenyl)-(5-iodothiophen-3-yl)methyl]ethanamine
CID 103394722
1-(3-fluoro-4-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
CID 79693835
1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(3-fluoro-5-methylphenyl)-N-methylmethanamine
CID 103394657
1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-bromofuran-2-yl)-N-methylmethanamine
CID 103394584
1-(3-bromo-5-chlorophenyl)-1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylmethanamine
CID 107951008
1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(2-bromofuran-3-yl)-N-methylmethanamine
CID 106852003
4-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-2-iodothiophene
CID 79684071
1-(4-bromo-2,5-dimethylphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine
CID 79693204
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methyl-1-(2-methylphenyl)methanamine
CID 103394619
1-(5-bromothiophen-3-yl)-1-(5-chloro-2-methoxyphenyl)-N-methylmethanamine
CID 105141025
1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(2-ethylphenyl)-N-methylmethanamine
CID 103394612
1-(5-bromo-4-fluoro-2-methoxyphenyl)-N-methylbutan-1-amine
CID 103394558

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine (CID 103394542) is 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine is CNC(c1csc(I)c1)c1cc(Br)c(F)cc1OC.
What is the InChIKey of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine?
The InChIKey is MXOAEMYRUGTNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFINOS/c1-17-13(7-3-12(16)19-6-7)8-4-9(14)10(15)5-11(8)18-2/h3-6,13,17H,1-2H3.
What are the key properties of 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine?
1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine has a molecular weight of 456.12 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 103394542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).