methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate

C13H7F6NO4 — CID 118450181

IUPACmethyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(C(F)(F)F)cc2c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H7F6NO4/c1-23-10(21)9-8(20-11(22)13(17,18)19)6-4-5(12(14,15)16)2-3-7(6)24-9/h2-4H,1H3,(H,20,22)
InChIKeyQCZDDQYKDLVFHA-UHFFFAOYSA-N
MW355.19 g/mol
LogP3.74
Rot. Bonds2

About methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate

methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate (PubChem CID 118450181) has the molecular formula C13H7F6NO4 and a molecular weight of 355.19 g/mol. Its IUPAC name is methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate
PubChem CID118450181
Molecular FormulaC13H7F6NO4
Molecular Weight355.19 g/mol
Exact Mass355.03
IUPAC Namemethyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate
SMILESCOC(=O)c1oc2ccc(C(F)(F)F)cc2c1NC(=O)C(F)(F)F
InChIInChI=1S/C13H7F6NO4/c1-23-10(21)9-8(20-11(22)13(17,18)19)6-4-5(12(14,15)16)2-3-7(6)24-9/h2-4H,1H3,(H,20,22)
InChIKeyQCZDDQYKDLVFHA-UHFFFAOYSA-N
XLogP3.74
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate (CID 118450181) is methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate is COC(=O)c1oc2ccc(C(F)(F)F)cc2c1NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate?
The InChIKey is QCZDDQYKDLVFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6NO4/c1-23-10(21)9-8(20-11(22)13(17,18)19)6-4-5(12(14,15)16)2-3-7(6)24-9/h2-4H,1H3,(H,20,22).
What are the key properties of methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate?
methyl 3-[(2,2,2-trifluoroacetyl)amino]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate has a molecular weight of 355.19 g/mol, XLogP of 3.74, 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]-5-(trifluoromethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118450181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).