2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C13H13F3O3 — CID 117199246

IUPAC2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1COc2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H13F3O3/c1-12(2,11(17)18)8-6-19-9-5-3-4-7(10(8)9)13(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyDDXDZKIXSDWWFY-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.29
Rot. Bonds2

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

2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 117199246) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID117199246
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1COc2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H13F3O3/c1-12(2,11(17)18)8-6-19-9-5-3-4-7(10(8)9)13(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyDDXDZKIXSDWWFY-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117199471
2-(4-methyl-2,3-dihydro-1-benzofuran-3-yl)propan-2-ol
CID 117199454
3-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propan-1-amine
CID 117199241
3,3-difluoro-4-methyl-5-(trifluoromethyl)-2,4-dihydrochromene;ethane
CID 156843641
7-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 83397186
2,2-dimethyl-3-[1-methyl-4-(trifluoromethyl)-2,3-dihydroindol-3-yl]propanoic acid
CID 117199357
2-[7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]propan-2-yl 2-methylprop-2-enoate
CID 89474742
3-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-2H-chromene-5-carboxylic acid
CID 54085997
2-(4-hydroxy-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117200227
(3S)-3-bromo-4-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 99770004
methyl 4-methoxy-5-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 135311968
2,2,2-trifluoro-N-[(3R)-5-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetamide
CID 10682811

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 117199246) is 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CC(C)(C(=O)O)C1COc2cccc(C(F)(F)F)c21.
What is the InChIKey of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is DDXDZKIXSDWWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-12(2,11(17)18)8-6-19-9-5-3-4-7(10(8)9)13(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 274.24 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 117199246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).