methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate

C12H8F3NO4 — CID 118450174

IUPACmethyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)C(F)(F)F
InChIInChI=1S/C12H8F3NO4/c1-19-10(17)9-8(16-11(18)12(13,14)15)6-4-2-3-5-7(6)20-9/h2-5H,1H3,(H,16,18)
InChIKeyOKTHZHDHDBUHBX-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.72
Rot. Bonds2

About methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate

methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate (PubChem CID 118450174) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
PubChem CID118450174
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccccc2c1NC(=O)C(F)(F)F
InChIInChI=1S/C12H8F3NO4/c1-19-10(17)9-8(16-11(18)12(13,14)15)6-4-2-3-5-7(6)20-9/h2-5H,1H3,(H,16,18)
InChIKeyOKTHZHDHDBUHBX-UHFFFAOYSA-N
XLogP2.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 118450181
methyl 3-(3-phenylpropanoylamino)-1-benzofuran-2-carboxylate
CID 52943074
methyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]-1-benzofuran-2-carboxylate
CID 52946972
3-(2,2-dimethylpropanoylamino)-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 3241060
methyl 3-[3-(4-bromophenyl)sulfanylpropanoylamino]-1-benzofuran-2-carboxylate
CID 25261499
N-dibenzofuran-2-yl-2,2,2-trifluoroacetamide
CID 5196274
methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
methyl 3-[[2-(4-bromophenyl)sulfanyl-2-phenylacetyl]amino]-1-benzofuran-2-carboxylate
CID 25261663
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2,2-dimethylpropanamide
CID 4067768
N-tert-butyl-3-[(2-methoxyacetyl)amino]-1-benzofuran-2-carboxamide
CID 20925986
ethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117039
ethyl 3-[(3-fluorobenzoyl)amino]-1-benzofuran-2-carboxylate
CID 4569687

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate (CID 118450174) is methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccccc2c1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is OKTHZHDHDBUHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-19-10(17)9-8(16-11(18)12(13,14)15)6-4-2-3-5-7(6)20-9/h2-5H,1H3,(H,16,18).
What are the key properties of methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate?
methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 287.19 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2,2-trifluoroacetyl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118450174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).