2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine

C12H12BrF3N2 — CID 84645826

IUPAC2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine
SMILESCNCCc1c(C(F)(F)F)[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H12BrF3N2/c1-17-5-4-9-8-3-2-7(13)6-10(8)18-11(9)12(14,15)16/h2-3,6,17-18H,4-5H2,1H3
InChIKeyMEURRBHZRVTMRS-UHFFFAOYSA-N
MW321.14 g/mol
LogP3.71
Rot. Bonds3

About 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine

2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine (PubChem CID 84645826) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine
PubChem CID84645826
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine
SMILESCNCCc1c(C(F)(F)F)[nH]c2cc(Br)ccc12
InChIInChI=1S/C12H12BrF3N2/c1-17-5-4-9-8-3-2-7(13)6-10(8)18-11(9)12(14,15)16/h2-3,6,17-18H,4-5H2,1H3
InChIKeyMEURRBHZRVTMRS-UHFFFAOYSA-N
XLogP3.71
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine (CID 84645826) is 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine is CNCCc1c(C(F)(F)F)[nH]c2cc(Br)ccc12.
What is the InChIKey of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine?
The InChIKey is MEURRBHZRVTMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2/c1-17-5-4-9-8-3-2-7(13)6-10(8)18-11(9)12(14,15)16/h2-3,6,17-18H,4-5H2,1H3.
What are the key properties of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine?
2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine has a molecular weight of 321.14 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]-N-methylethanamine is sourced from PubChem (CID 84645826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).