6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid

C19H13F3O4 — CID 159071630

IUPAC6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CCc3ccc(C(=O)C(F)(F)F)cc3)cc2o1
InChIInChI=1S/C19H13F3O4/c20-19(21,22)17(23)13-6-3-11(4-7-13)1-2-12-5-8-14-10-16(18(24)25)26-15(14)9-12/h3-10H,1-2H2,(H,24,25)
InChIKeyJZSKKLLRQQGJPC-UHFFFAOYSA-N
MW362.30 g/mol
LogP4.66
Rot. Bonds5

About 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid

6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 159071630) has the molecular formula C19H13F3O4 and a molecular weight of 362.30 g/mol. Its IUPAC name is 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid
PubChem CID159071630
Molecular FormulaC19H13F3O4
Molecular Weight362.30 g/mol
Exact Mass362.08
IUPAC Name6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(CCc3ccc(C(=O)C(F)(F)F)cc3)cc2o1
InChIInChI=1S/C19H13F3O4/c20-19(21,22)17(23)13-6-3-11(4-7-13)1-2-12-5-8-14-10-16(18(24)25)26-15(14)9-12/h3-10H,1-2H2,(H,24,25)
InChIKeyJZSKKLLRQQGJPC-UHFFFAOYSA-N
XLogP4.66
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(3-morpholin-4-ylphenyl)ethyl]-1-benzofuran-2-carboxylic acid
CID 159769323
CID 169217611
CID 169217611
6-[[3-chloro-4-fluoro-5-(trifluoromethyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
CID 118452489
6-(pyridin-3-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 13365788
4-aminobenzamide;1-benzofuran-2-carboxylic acid
CID 70131943
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
N-[2-[4-(1-benzofuran-2-carbonyl)phenyl]ethyl]acetamide
CID 17468740
1-(5-bromo-1-benzofuran-2-yl)-2,2,2-trifluoroethanone
CID 71301977
benzo[f][1]benzofuran-2-carboxylic acid
CID 21450579
5,6-dihydroxy-1-benzofuran-2-carboxylic acid
CID 19021389
5-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 107853984
1-[5-(aminomethyl)furan-2-yl]-2,2,2-trifluoroethanone
CID 82505041

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid (CID 159071630) is 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2ccc(CCc3ccc(C(=O)C(F)(F)F)cc3)cc2o1.
What is the InChIKey of 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is JZSKKLLRQQGJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3O4/c20-19(21,22)17(23)13-6-3-11(4-7-13)1-2-12-5-8-14-10-16(18(24)25)26-15(14)9-12/h3-10H,1-2H2,(H,24,25).
What are the key properties of 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid?
6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 362.30 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2,2,2-trifluoroacetyl)phenyl]ethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 159071630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).