2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine

C14H12Br2F3NS — CID 115849141

IUPAC2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(Cc1sccc1Br)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H12Br2F3NS/c1-20-12(7-13-11(16)4-5-21-13)9-6-8(14(17,18)19)2-3-10(9)15/h2-6,12,20H,7H2,1H3
InChIKeyHQAACASMBUPSCS-UHFFFAOYSA-N
MW443.13 g/mol
LogP5.80
Rot. Bonds4

About 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine

2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine (PubChem CID 115849141) has the molecular formula C14H12Br2F3NS and a molecular weight of 443.13 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine
PubChem CID115849141
Molecular FormulaC14H12Br2F3NS
Molecular Weight443.13 g/mol
Exact Mass440.90
IUPAC Name2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(Cc1sccc1Br)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C14H12Br2F3NS/c1-20-12(7-13-11(16)4-5-21-13)9-6-8(14(17,18)19)2-3-10(9)15/h2-6,12,20H,7H2,1H3
InChIKeyHQAACASMBUPSCS-UHFFFAOYSA-N
XLogP5.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.13
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]-3-ethyl-N-methylpentan-1-amine
CID 105028352
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylpentan-1-amine
CID 115832928
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006106
2-(3-bromothiophen-2-yl)-1-(3,6-dimethylpyridazin-4-yl)-N-methylethanamine
CID 105139467
2-(3-bromothiophen-2-yl)-N-methyl-1-(5-methylfuran-3-yl)ethanamine
CID 115848811
2-(3-bromothiophen-2-yl)-N-methyl-1-(2-methylfuran-3-yl)ethanamine
CID 104790070
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 114979431
2-(3-bromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 62600319
2-(3-bromothiophen-2-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115848986
2-(3-bromothiophen-2-yl)-1-(3-fluoro-4-methylphenyl)-N-methylethanamine
CID 62601801
2-(3-bromothiophen-2-yl)-1-(2-ethylfuran-3-yl)-N-methylethanamine
CID 114104279
2-(3-bromothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107992805

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine (CID 115849141) is 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine is CNC(Cc1sccc1Br)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine?
The InChIKey is HQAACASMBUPSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2F3NS/c1-20-12(7-13-11(16)4-5-21-13)9-6-8(14(17,18)19)2-3-10(9)15/h2-6,12,20H,7H2,1H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine?
2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine has a molecular weight of 443.13 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-[2-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 115849141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).