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

C15H18F3NO2 — CID 117199357

IUPAC2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
SMILESCN1CC(CC(C)(C)C(=O)O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-14(2,13(20)21)7-9-8-19(3)11-6-4-5-10(12(9)11)15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,20,21)
InChIKeyZVFUXDJIBSFPRK-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.74
Rot. Bonds3

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

2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid (PubChem CID 117199357) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
PubChem CID117199357
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
SMILESCN1CC(CC(C)(C)C(=O)O)c2c1cccc2C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-14(2,13(20)21)7-9-8-19(3)11-6-4-5-10(12(9)11)15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,20,21)
InChIKeyZVFUXDJIBSFPRK-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.74
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)-2,3-dihydroindol-3-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid (CID 117199357) is 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid is CN1CC(CC(C)(C)C(=O)O)c2c1cccc2C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid?
The InChIKey is ZVFUXDJIBSFPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2,13(20)21)7-9-8-19(3)11-6-4-5-10(12(9)11)15(16,17)18/h4-6,9H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid?
2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid has a molecular weight of 301.31 g/mol, XLogP of 3.74, 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)-2,3-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 117199357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).