2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine

C12H12BrF3N2 — CID 84645821

IUPAC2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine
SMILESCn1c(C(F)(F)F)c(CCN)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrF3N2/c1-18-10-3-2-7(13)6-9(10)8(4-5-17)11(18)12(14,15)16/h2-3,6H,4-5,17H2,1H3
InChIKeyZSRPJHUPDRXQRO-UHFFFAOYSA-N
MW321.14 g/mol
LogP3.46
Rot. Bonds2

About 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine

2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine (PubChem CID 84645821) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine
PubChem CID84645821
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine
SMILESCn1c(C(F)(F)F)c(CCN)c2cc(Br)ccc21
InChIInChI=1S/C12H12BrF3N2/c1-18-10-3-2-7(13)6-9(10)8(4-5-17)11(18)12(14,15)16/h2-3,6H,4-5,17H2,1H3
InChIKeyZSRPJHUPDRXQRO-UHFFFAOYSA-N
XLogP3.46
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanol
CID 84645936
[1,5-dimethyl-2-(trifluoromethyl)indol-3-yl]methanamine
CID 84630192
[5-ethyl-1-methyl-2-(trifluoromethyl)indol-3-yl]methanamine
CID 84635897
2-(5-bromo-1-methylindol-3-yl)ethanamine
CID 71560076
1-[1,5-dimethyl-2-(trifluoromethyl)indol-3-yl]-N-methylmethanamine
CID 84635895
2-(5-bromo-1,2-dimethylindol-3-yl)-N-methylethanamine
CID 82502211
2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 84647002
1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone
CID 84645777
2-(5-bromo-1,2-dimethylindol-3-yl)acetamide
CID 82502196
2-(6-bromo-1,3-dimethylindol-2-yl)ethanamine
CID 83488858
4-(5-bromo-1,2-dimethylindol-3-yl)butan-2-one
CID 82502307
3-(6-bromo-1,2-dimethylindol-3-yl)-3-methylbutan-1-amine
CID 84645259

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine?
The IUPAC name of 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine (CID 84645821) is 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine.
What is the SMILES notation for 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine?
The canonical SMILES for 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine is Cn1c(C(F)(F)F)c(CCN)c2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine?
The InChIKey is ZSRPJHUPDRXQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2/c1-18-10-3-2-7(13)6-9(10)8(4-5-17)11(18)12(14,15)16/h2-3,6H,4-5,17H2,1H3.
What are the key properties of 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine?
2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine has a molecular weight of 321.14 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine is sourced from PubChem (CID 84645821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).