3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid

C18H12F4O4 — CID 134134229

IUPAC3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2o1
InChIInChI=1S/C18H12F4O4/c19-15-4-2-13(26-18(20,21)22)9-14(15)10-1-5-16-11(7-10)8-12(25-16)3-6-17(23)24/h1-2,4-5,7-9H,3,6H2,(H,23,24)
InChIKeyHTIVRXDQROURHF-UHFFFAOYSA-N
MW368.28 g/mol
LogP5.15
Rot. Bonds5

About 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid

3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid (PubChem CID 134134229) has the molecular formula C18H12F4O4 and a molecular weight of 368.28 g/mol. Its IUPAC name is 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid
PubChem CID134134229
Molecular FormulaC18H12F4O4
Molecular Weight368.28 g/mol
Exact Mass368.07
IUPAC Name3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2o1
InChIInChI=1S/C18H12F4O4/c19-15-4-2-13(26-18(20,21)22)9-14(15)10-1-5-16-11(7-10)8-12(25-16)3-6-17(23)24/h1-2,4-5,7-9H,3,6H2,(H,23,24)
InChIKeyHTIVRXDQROURHF-UHFFFAOYSA-N
XLogP5.15
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.28
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid?
The IUPAC name of 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid (CID 134134229) is 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid is O=C(O)CCc1cc2cc(-c3cc(OC(F)(F)F)ccc3F)ccc2o1.
What is the InChIKey of 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid?
The InChIKey is HTIVRXDQROURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O4/c19-15-4-2-13(26-18(20,21)22)9-14(15)10-1-5-16-11(7-10)8-12(25-16)3-6-17(23)24/h1-2,4-5,7-9H,3,6H2,(H,23,24).
What are the key properties of 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid?
3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid has a molecular weight of 368.28 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid is sourced from PubChem (CID 134134229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).