2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid

C15H16F3NO2 — CID 117194282

IUPAC2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)cc2c(C(F)(F)F)cccc21
InChIInChI=1S/C15H16F3NO2/c1-14(2,13(20)21)8-9-7-10-11(15(16,17)18)5-4-6-12(10)19(9)3/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyDNWOTRIJTCSRJZ-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.85
Rot. Bonds3

About 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid

2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid (PubChem CID 117194282) has the molecular formula C15H16F3NO2 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid
PubChem CID117194282
Molecular FormulaC15H16F3NO2
Molecular Weight299.29 g/mol
Exact Mass299.11
IUPAC Name2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid
SMILESCn1c(CC(C)(C)C(=O)O)cc2c(C(F)(F)F)cccc21
InChIInChI=1S/C15H16F3NO2/c1-14(2,13(20)21)8-9-7-10-11(15(16,17)18)5-4-6-12(10)19(9)3/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyDNWOTRIJTCSRJZ-UHFFFAOYSA-N
XLogP3.85
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-hydroxy-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117194610
2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
CID 115071811
methyl 1-methyl-4-(trifluoromethyl)indole-2-carboxylate
CID 15550269
ethyl 2-[1-methyl-4-(trifluoromethyl)indol-2-yl]-2-oxoacetate
CID 115072489
2-(1,2-dimethylindol-4-yl)-2-methylpropanoic acid
CID 117204331
3-(5-bromo-1-methylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117195254
3-(4-chloro-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117194534
1-hydroxy-4-(trifluoromethyl)indole-2-carboxylic acid
CID 51354283
[1-propan-2-yl-4-(trifluoromethyl)indol-2-yl]methanol
CID 117120272
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid (CID 117194282) is 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid is Cn1c(CC(C)(C)C(=O)O)cc2c(C(F)(F)F)cccc21.
What is the InChIKey of 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid?
The InChIKey is DNWOTRIJTCSRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO2/c1-14(2,13(20)21)8-9-7-10-11(15(16,17)18)5-4-6-12(10)19(9)3/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid?
2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid has a molecular weight of 299.29 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)indol-2-yl]propanoic acid is sourced from PubChem (CID 117194282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).