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

C13H11BrCl2FNS — CID 107968016

IUPAC2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Br)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11BrCl2FNS/c1-18-11(8-6-12(15)19-13(8)16)5-7-2-3-10(17)9(14)4-7/h2-4,6,11,18H,5H2,1H3
InChIKeyYGCOSPLLLPBVLD-UHFFFAOYSA-N
MW383.11 g/mol
LogP5.46
Rot. Bonds4

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

2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine (PubChem CID 107968016) has the molecular formula C13H11BrCl2FNS and a molecular weight of 383.11 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
PubChem CID107968016
Molecular FormulaC13H11BrCl2FNS
Molecular Weight383.11 g/mol
Exact Mass380.92
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Br)c1)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H11BrCl2FNS/c1-18-11(8-6-12(15)19-13(8)16)5-7-2-3-10(17)9(14)4-7/h2-4,6,11,18H,5H2,1H3
InChIKeyYGCOSPLLLPBVLD-UHFFFAOYSA-N
XLogP5.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.11
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 107968020
2-(2-bromo-3-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
CID 107968820
2-(3-bromo-4-fluorophenyl)-1-(2,4-difluorophenyl)-N-methylethanamine
CID 63084053
2-(3-bromo-4-fluorophenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 115818809
2-(5-bromothiophen-2-yl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine
CID 114022091
2-(3-bromo-4-fluorophenyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 115818417
1-(2-bromophenyl)-2-(3-chloro-4-fluorophenyl)-N-methylethanamine
CID 103039915
2-(3-bromo-4-fluorophenyl)-1-(2-ethoxyphenyl)-N-methylethanamine
CID 115533807
[2-(3-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]hydrazine
CID 105290416
2-(3-bromo-4-fluorophenyl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115818614
N-[2-(4-chloro-3-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 107969557
2-(3-bromo-4-fluorophenyl)-1-(4-ethoxyphenyl)-N-methylethanamine
CID 115818655

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine (CID 107968016) is 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine is CNC(Cc1ccc(F)c(Br)c1)c1cc(Cl)sc1Cl.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
The InChIKey is YGCOSPLLLPBVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2FNS/c1-18-11(8-6-12(15)19-13(8)16)5-7-2-3-10(17)9(14)4-7/h2-4,6,11,18H,5H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine?
2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-methylethanamine has a molecular weight of 383.11 g/mol, XLogP of 5.46, 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-(2,5-dichlorothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 107968016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).