3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid

C13H11F3O3 — CID 117122377

IUPAC3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C13H11F3O3/c1-7(4-12(17)18)10-5-8-2-3-9(13(14,15)16)6-11(8)19-10/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyWOFRBOHSFFQETD-UHFFFAOYSA-N
MW272.22 g/mol
LogP4.03
Rot. Bonds3

About 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid

3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid (PubChem CID 117122377) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid
PubChem CID117122377
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1cc2ccc(C(F)(F)F)cc2o1
InChIInChI=1S/C13H11F3O3/c1-7(4-12(17)18)10-5-8-2-3-9(13(14,15)16)6-11(8)19-10/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyWOFRBOHSFFQETD-UHFFFAOYSA-N
XLogP4.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
3-[1-propan-2-yl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 117121481
3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one
CID 170712415
3-[2-methyl-5-(trifluoromethyl)anilino]butanoic acid
CID 66480950
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 9194058
2-[6-(trifluoromethyl)-1-benzofuran-2-yl]ethanamine
CID 117122368
2-[2-methyl-3-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]propyl]butanedioic acid
CID 19873788
2-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]acetic acid
CID 91880981
1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
CID 115109545
5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109859
3-[2-chloro-4-(trifluoromethyl)anilino]butanoic acid
CID 55234535

Frequently Asked Questions

What is the IUPAC name of 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid?
The IUPAC name of 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid (CID 117122377) is 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid.
What is the SMILES notation for 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid?
The canonical SMILES for 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid is CC(CC(=O)O)c1cc2ccc(C(F)(F)F)cc2o1.
What is the InChIKey of 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid?
The InChIKey is WOFRBOHSFFQETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3/c1-7(4-12(17)18)10-5-8-2-3-9(13(14,15)16)6-11(8)19-10/h2-3,5-7H,4H2,1H3,(H,17,18).
What are the key properties of 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid?
3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid has a molecular weight of 272.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid is sourced from PubChem (CID 117122377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).