3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid

C18H12F3NO4 — CID 142797447

IUPAC3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)16(23)10-5-7-11(8-6-10)22-9-13-12-3-1-2-4-14(12)26-15(13)17(24)25/h1-8,22H,9H2,(H,24,25)
InChIKeyCBOZLQTWERYFNY-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.49
Rot. Bonds5

About 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid

3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 142797447) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID142797447
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNc1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C18H12F3NO4/c19-18(20,21)16(23)10-5-7-11(8-6-10)22-9-13-12-3-1-2-4-14(12)26-15(13)17(24)25/h1-8,22H,9H2,(H,24,25)
InChIKeyCBOZLQTWERYFNY-UHFFFAOYSA-N
XLogP4.49
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685
3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid (CID 142797447) is 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNc1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is CBOZLQTWERYFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4/c19-18(20,21)16(23)10-5-7-11(8-6-10)22-9-13-12-3-1-2-4-14(12)26-15(13)17(24)25/h1-8,22H,9H2,(H,24,25).
What are the key properties of 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 363.29 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142797447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).