1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone

C12H9BrF3NO — CID 84645777

IUPAC1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)n(C)c2cc(Br)ccc12
InChIInChI=1S/C12H9BrF3NO/c1-6(18)10-8-4-3-7(13)5-9(8)17(2)11(10)12(14,15)16/h3-5H,1-2H3
InChIKeyZRCVVWDQIMXMAZ-UHFFFAOYSA-N
MW320.11 g/mol
LogP4.16
Rot. Bonds1

About 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone

1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone (PubChem CID 84645777) has the molecular formula C12H9BrF3NO and a molecular weight of 320.11 g/mol. Its IUPAC name is 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone
PubChem CID84645777
Molecular FormulaC12H9BrF3NO
Molecular Weight320.11 g/mol
Exact Mass318.98
IUPAC Name1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)n(C)c2cc(Br)ccc12
InChIInChI=1S/C12H9BrF3NO/c1-6(18)10-8-4-3-7(13)5-9(8)17(2)11(10)12(14,15)16/h3-5H,1-2H3
InChIKeyZRCVVWDQIMXMAZ-UHFFFAOYSA-N
XLogP4.16
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
CID 84647002
6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
CID 84646920
7-bromo-1-methyl-4-(trifluoromethyl)quinolin-2-one
CID 170588235
2,7-dibromo-9-methylcarbazole
CID 11851387
1-(2-tert-butyl-1-methylindol-3-yl)ethanone
CID 101348045
2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanol
CID 84645936
1-(2,7-dibromocarbazol-9-yl)ethanone
CID 58556563
2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine
CID 84645821
methyl 7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylate
CID 59340050
1-(6-bromo-2-methyl-1H-indol-3-yl)-2,2,2-trifluoroethanone;ethane
CID 144993430
2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid
CID 115073021
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-yl]ethanone
CID 55084047

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone?
The IUPAC name of 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone (CID 84645777) is 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone?
The canonical SMILES for 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone is CC(=O)c1c(C(F)(F)F)n(C)c2cc(Br)ccc12.
What is the InChIKey of 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone?
The InChIKey is ZRCVVWDQIMXMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO/c1-6(18)10-8-4-3-7(13)5-9(8)17(2)11(10)12(14,15)16/h3-5H,1-2H3.
What are the key properties of 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone?
1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone has a molecular weight of 320.11 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone is sourced from PubChem (CID 84645777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).