2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid

C12H9F3O3 — CID 117120641

IUPAC2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)c1coc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H9F3O3/c1-6(11(16)17)9-5-18-10-3-2-7(4-8(9)10)12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyXPAPWIRKGVKCNP-UHFFFAOYSA-N
MW258.19 g/mol
LogP3.64
Rot. Bonds2

About 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid

2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid (PubChem CID 117120641) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid
PubChem CID117120641
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid
SMILESCC(C(=O)O)c1coc2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H9F3O3/c1-6(11(16)17)9-5-18-10-3-2-7(4-8(9)10)12(13,14)15/h2-6H,1H3,(H,16,17)
InChIKeyXPAPWIRKGVKCNP-UHFFFAOYSA-N
XLogP3.64
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-1-[5-(trifluoromethyl)-1-benzofuran-3-yl]ethanamine
CID 117195401
(2R)-2-[2,5-bis(trifluoromethyl)phenyl]propanamide
CID 87488611
2-[5-(2-fluoropropan-2-yl)-2-methylphenyl]propanoic acid
CID 117322097
2-(3-methyl-4-oxochromen-6-yl)propanoic acid
CID 12769825
1-[6-(trifluoromethyl)-1-benzofuran-3-yl]propan-2-ol
CID 117121746
2-amino-2-[6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 115073427
2-[1-methyl-5-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117121468
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424985
2-(4-bromo-1-benzofuran-3-yl)propanoic acid
CID 117119174
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152
2-(5-fluoro-1-benzofuran-4-yl)propanoic acid
CID 117297072

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid (CID 117120641) is 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid is CC(C(=O)O)c1coc2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid?
The InChIKey is XPAPWIRKGVKCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c1-6(11(16)17)9-5-18-10-3-2-7(4-8(9)10)12(13,14)15/h2-6H,1H3,(H,16,17).
What are the key properties of 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid?
2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid has a molecular weight of 258.19 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 117120641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).