3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid

C12H10F3NO3 — CID 103235292

IUPAC3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNCC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)6-16-5-8-7-3-1-2-4-9(7)19-10(8)11(17)18/h1-4,16H,5-6H2,(H,17,18)
InChIKeyKSKBPKJIALSGQD-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.78
Rot. Bonds4

About 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid

3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103235292) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103235292
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1CNCC(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)6-16-5-8-7-3-1-2-4-9(7)19-10(8)11(17)18/h1-4,16H,5-6H2,(H,17,18)
InChIKeyKSKBPKJIALSGQD-UHFFFAOYSA-N
XLogP2.78
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2-methoxy-2-methylpropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103266028
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(thiophen-2-ylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103237368
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 82757959
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[[4-(2,2,2-trifluoroacetyl)anilino]methyl]-1-benzofuran-2-carboxylic acid
CID 142797447
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103264746
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(morpholin-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261025
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103256685

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid (CID 103235292) is 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1CNCC(F)(F)F.
What is the InChIKey of 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is KSKBPKJIALSGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)6-16-5-8-7-3-1-2-4-9(7)19-10(8)11(17)18/h1-4,16H,5-6H2,(H,17,18).
What are the key properties of 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid?
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103235292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).