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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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).