3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

C12H10F3NO4 — CID 174597785

IUPAC3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(N)=O)oc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9NO2.C2HF3O2/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12;3-2(4,5)1(6)7/h2-5H,1H3,(H2,11,12);(H,6,7)
InChIKeyWBFYPGDUOLEICX-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.47
Rot. Bonds1

About 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid

3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 174597785) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID174597785
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(C(N)=O)oc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C10H9NO2.C2HF3O2/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12;3-2(4,5)1(6)7/h2-5H,1H3,(H2,11,12);(H,6,7)
InChIKeyWBFYPGDUOLEICX-UHFFFAOYSA-N
XLogP2.47
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
3-methyl-1-benzofuran-2-carbothioamide
CID 83591316
3-amino-1-benzofuran-2-carboxamide
CID 600546
3-(aminomethyl)-1-benzofuran-2-carboxamide
CID 47003249
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
N-(2,2-dimethylpropyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
CID 56531109
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119656949
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid (CID 174597785) is 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1c(C(N)=O)oc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WBFYPGDUOLEICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2.C2HF3O2/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12;3-2(4,5)1(6)7/h2-5H,1H3,(H2,11,12);(H,6,7).
What are the key properties of 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid?
3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 289.21 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174597785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).