2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine

C13H12BrClFNS — CID 115843084

IUPAC2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1Br)c1ccc(Cl)s1
InChIInChI=1S/C13H12BrClFNS/c1-17-11(12-4-5-13(15)18-12)6-8-2-3-9(16)7-10(8)14/h2-5,7,11,17H,6H2,1H3
InChIKeyBOAQREHVZOCKMW-UHFFFAOYSA-N
MW348.67 g/mol
LogP4.81
Rot. Bonds4

About 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine

2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine (PubChem CID 115843084) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine
PubChem CID115843084
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC Name2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)cc1Br)c1ccc(Cl)s1
InChIInChI=1S/C13H12BrClFNS/c1-17-11(12-4-5-13(15)18-12)6-8-2-3-9(16)7-10(8)14/h2-5,7,11,17H,6H2,1H3
InChIKeyBOAQREHVZOCKMW-UHFFFAOYSA-N
XLogP4.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-fluorophenyl)-1-(5-chlorofuran-2-yl)-N-methylethanamine
CID 106691787
[1-(5-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)ethyl]hydrazine
CID 105223158
2-(2-bromo-4-fluorophenyl)-1-(2-chlorofuran-3-yl)-N-methylethanamine
CID 106691781
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 80531040
2-(2-bromo-4-fluorophenyl)-1-(2-chloro-3-methylphenyl)-N-methylethanamine
CID 115843123
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(5-ethylthiophen-2-yl)ethanamine
CID 115843203
2-(2-bromo-4-fluorophenyl)-N-methyl-1-(3-methylthiophen-2-yl)ethanamine
CID 115843279
2-(2-bromo-4-fluorophenyl)-1-(2-bromo-5-methylphenyl)-N-methylethanamine
CID 115843072
2-(2-bromo-4-fluorophenyl)-1-(4-bromo-3-methylphenyl)-N-methylethanamine
CID 115843230
[2-(2-chloro-5-fluorophenyl)-1-(5-chlorothiophen-2-yl)ethyl]hydrazine
CID 102623524
2-(2-bromo-4-fluorophenyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 115843251
2-(2-bromo-4-fluorophenyl)-1-(5-bromo-2-fluorophenyl)-N-methylethanamine
CID 114894718

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine (CID 115843084) is 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine is CNC(Cc1ccc(F)cc1Br)c1ccc(Cl)s1.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine?
The InChIKey is BOAQREHVZOCKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-17-11(12-4-5-13(15)18-12)6-8-2-3-9(16)7-10(8)14/h2-5,7,11,17H,6H2,1H3.
What are the key properties of 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine?
2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine has a molecular weight of 348.67 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 115843084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).