2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

C14H16BrF3N2O2 — CID 162652032

IUPAC2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCc1c[nH]c2cc(Br)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15BrN2.C2HF3O2/c1-15(2)6-5-9-8-14-12-7-10(13)3-4-11(9)12;3-2(4,5)1(6)7/h3-4,7-8,14H,5-6H2,1-2H3;(H,6,7)
InChIKeyJXVIGBCYASYCMU-UHFFFAOYSA-N
MW381.19 g/mol
LogP3.67
Rot. Bonds3

About 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid

2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 162652032) has the molecular formula C14H16BrF3N2O2 and a molecular weight of 381.19 g/mol. Its IUPAC name is 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
PubChem CID162652032
Molecular FormulaC14H16BrF3N2O2
Molecular Weight381.19 g/mol
Exact Mass380.03
IUPAC Name2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
SMILESCN(C)CCc1c[nH]c2cc(Br)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15BrN2.C2HF3O2/c1-15(2)6-5-9-8-14-12-7-10(13)3-4-11(9)12;3-2(4,5)1(6)7/h3-4,7-8,14H,5-6H2,1-2H3;(H,6,7)
InChIKeyJXVIGBCYASYCMU-UHFFFAOYSA-N
XLogP3.67
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid (CID 162652032) is 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is CN(C)CCc1c[nH]c2cc(Br)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is JXVIGBCYASYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2.C2HF3O2/c1-15(2)6-5-9-8-14-12-7-10(13)3-4-11(9)12;3-2(4,5)1(6)7/h3-4,7-8,14H,5-6H2,1-2H3;(H,6,7).
What are the key properties of 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid?
2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 381.19 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1H-indol-3-yl)-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162652032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).