2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine

C14H12Br2F3NS — CID 115847988

IUPAC2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(Cc1cc(Br)cs1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H12Br2F3NS/c1-20-13(6-10-5-9(15)7-21-10)8-2-3-12(16)11(4-8)14(17,18)19/h2-5,7,13,20H,6H2,1H3
InChIKeyYTUIRSOKEIOHPF-UHFFFAOYSA-N
MW443.13 g/mol
LogP5.80
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine

2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine (PubChem CID 115847988) has the molecular formula C14H12Br2F3NS and a molecular weight of 443.13 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine
PubChem CID115847988
Molecular FormulaC14H12Br2F3NS
Molecular Weight443.13 g/mol
Exact Mass440.90
IUPAC Name2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine
SMILESCNC(Cc1cc(Br)cs1)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C14H12Br2F3NS/c1-20-13(6-10-5-9(15)7-21-10)8-2-3-12(16)11(4-8)14(17,18)19/h2-5,7,13,20H,6H2,1H3
InChIKeyYTUIRSOKEIOHPF-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

2-(4-bromothiophen-2-yl)-1-(2,5-dibromophenyl)-N-methylethanamine
CID 115848058
2-(4-bromothiophen-2-yl)-N-methyl-1-pyridin-4-ylethanamine
CID 62602058
[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1,3-thiazol-5-yl)ethyl]hydrazine
CID 105332123
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 115859577
2-(4-bromothiophen-2-yl)-1-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 105139329
2-(5-bromothiophen-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylethanamine
CID 115841034
1-(4-bromo-3-fluorophenyl)-2-(4-bromothiophen-2-yl)-N-ethylethanamine
CID 115848019
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methyl-3-methylidenepentan-1-amine
CID 105006170
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyclopentyl-N-methylethanamine
CID 115847452
2-(4-bromothiophen-2-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 114019256
[1-[4-bromo-3-(trifluoromethyl)phenyl]-2-thiophen-3-ylethyl]hydrazine
CID 105297852
[2-(4-bromothiophen-2-yl)-1-[4-bromo-2-(trifluoromethyl)phenyl]ethyl]hydrazine
CID 105212857

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine (CID 115847988) is 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine is CNC(Cc1cc(Br)cs1)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine?
The InChIKey is YTUIRSOKEIOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2F3NS/c1-20-13(6-10-5-9(15)7-21-10)8-2-3-12(16)11(4-8)14(17,18)19/h2-5,7,13,20H,6H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine?
2-(4-bromothiophen-2-yl)-1-[4-bromo-3-(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-(4-bromothiophen-2-yl)-1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 115847988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).