2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine

C13H11Br3FNS — CID 115818809

IUPAC2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Br)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br3FNS/c1-18-11(12-6-9(15)13(16)19-12)5-7-2-3-10(17)8(14)4-7/h2-4,6,11,18H,5H2,1H3
InChIKeyGXHIKGDBIWWUEV-UHFFFAOYSA-N
MW472.02 g/mol
LogP5.68
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine

2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (PubChem CID 115818809) has the molecular formula C13H11Br3FNS and a molecular weight of 472.02 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
PubChem CID115818809
Molecular FormulaC13H11Br3FNS
Molecular Weight472.02 g/mol
Exact Mass468.81
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Br)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br3FNS/c1-18-11(12-6-9(15)13(16)19-12)5-7-2-3-10(17)8(14)4-7/h2-4,6,11,18H,5H2,1H3
InChIKeyGXHIKGDBIWWUEV-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.02
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-2-(4-fluorophenyl)-N-methylethanamine
CID 80532976
2-(3-bromo-4-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115818614
1-(4-bromo-5-methylthiophen-2-yl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 102827313
2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
CID 107968016
2-(3-bromo-4-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 115818417
2-(3-bromo-4-fluorophenyl)-1-(2,4-difluorophenyl)-N-methylethanamine
CID 63084053
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830504
N-[2-(3-bromo-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115818291
2-(3-bromo-4-fluorophenyl)-1-(4-ethoxyphenyl)-N-methylethanamine
CID 115818655
1-(5-bromo-4-chlorothiophen-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 80531073
2-(3-bromo-4-fluorophenyl)-1-(3-bromo-4-methoxyphenyl)-N-methylethanamine
CID 115818823
2-(3-bromo-4-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115818343

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (CID 115818809) is 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is CNC(Cc1ccc(F)c(Br)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The InChIKey is GXHIKGDBIWWUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br3FNS/c1-18-11(12-6-9(15)13(16)19-12)5-7-2-3-10(17)8(14)4-7/h2-4,6,11,18H,5H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine has a molecular weight of 472.02 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 115818809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).