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

C14H13BrF3NO2 — CID 84647002

IUPAC2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
SMILESCn1c(C(F)(F)F)c(C(C)(C)C(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C14H13BrF3NO2/c1-13(2,12(20)21)10-8-5-4-7(15)6-9(8)19(3)11(10)14(16,17)18/h4-6H,1-3H3,(H,20,21)
InChIKeyYFWJFGUHWKZBJG-UHFFFAOYSA-N
MW364.16 g/mol
LogP4.32
Rot. Bonds2

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

2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid (PubChem CID 84647002) has the molecular formula C14H13BrF3NO2 and a molecular weight of 364.16 g/mol. Its IUPAC name is 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
PubChem CID84647002
Molecular FormulaC14H13BrF3NO2
Molecular Weight364.16 g/mol
Exact Mass363.01
IUPAC Name2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid
SMILESCn1c(C(F)(F)F)c(C(C)(C)C(=O)O)c2ccc(Br)cc21
InChIInChI=1S/C14H13BrF3NO2/c1-13(2,12(20)21)10-8-5-4-7(15)6-9(8)19(3)11(10)14(16,17)18/h4-6H,1-3H3,(H,20,21)
InChIKeyYFWJFGUHWKZBJG-UHFFFAOYSA-N
XLogP4.32
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanone
CID 84645777
7-bromo-1-methyl-4-(trifluoromethyl)quinolin-2-one
CID 170588235
6-bromo-1-methyl-3-(2,2,2-trifluoroacetyl)indole-2-carboxylic acid
CID 84646920
2,7-dibromo-9-methylcarbazole
CID 11851387
2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanol
CID 84645936
2-[5-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]ethanamine
CID 84645821
2-(6-bromo-1-methyl-2-oxoquinolin-3-yl)-2-methylpropanoic acid
CID 84646109
2-(5-bromo-1-ethylindol-3-yl)-2-methylpropanoic acid
CID 117121080
2-(5-bromo-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82502343
2-(6-bromo-1,2-dimethylindol-3-yl)-2-hydroxyacetic acid
CID 115073021
2-(6-bromo-1,2-dimethylindol-3-yl)-N,2-dimethylpropan-1-amine
CID 84645258
3-(6-bromo-1,2-dimethylindol-3-yl)-3-methylbutan-1-amine
CID 84645259

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid (CID 84647002) is 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid is Cn1c(C(F)(F)F)c(C(C)(C)C(=O)O)c2ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
The InChIKey is YFWJFGUHWKZBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NO2/c1-13(2,12(20)21)10-8-5-4-7(15)6-9(8)19(3)11(10)14(16,17)18/h4-6H,1-3H3,(H,20,21).
What are the key properties of 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid?
2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid has a molecular weight of 364.16 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-1-methyl-2-(trifluoromethyl)indol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84647002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).