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

C11H6BrF3N2 — CID 84644730

IUPAC2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)[nH]c2cc(Br)ccc12
InChIInChI=1S/C11H6BrF3N2/c12-6-1-2-7-8(3-4-16)10(11(13,14)15)17-9(7)5-6/h1-2,5,17H,3H2
InChIKeyQMCGOBWGYBLBAU-UHFFFAOYSA-N
MW303.08 g/mol
LogP4.02
Rot. Bonds1

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

2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile (PubChem CID 84644730) has the molecular formula C11H6BrF3N2 and a molecular weight of 303.08 g/mol. Its IUPAC name is 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
PubChem CID84644730
Molecular FormulaC11H6BrF3N2
Molecular Weight303.08 g/mol
Exact Mass301.97
IUPAC Name2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile
SMILESN#CCc1c(C(F)(F)F)[nH]c2cc(Br)ccc12
InChIInChI=1S/C11H6BrF3N2/c12-6-1-2-7-8(3-4-16)10(11(13,14)15)17-9(7)5-6/h1-2,5,17H,3H2
InChIKeyQMCGOBWGYBLBAU-UHFFFAOYSA-N
XLogP4.02
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.08
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile?
The IUPAC name of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile (CID 84644730) is 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile?
The canonical SMILES for 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile is N#CCc1c(C(F)(F)F)[nH]c2cc(Br)ccc12.
What is the InChIKey of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile?
The InChIKey is QMCGOBWGYBLBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2/c12-6-1-2-7-8(3-4-16)10(11(13,14)15)17-9(7)5-6/h1-2,5,17H,3H2.
What are the key properties of 2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile?
2-[6-bromo-2-(trifluoromethyl)-1H-indol-3-yl]acetonitrile has a molecular weight of 303.08 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 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]acetonitrile is sourced from PubChem (CID 84644730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).