5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

C17H11BrF3NO2 — CID 35181529

IUPAC5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2C(F)(F)F)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrF3NO2/c1-9-11-8-10(18)6-7-14(11)24-15(9)16(23)22-13-5-3-2-4-12(13)17(19,20)21/h2-8H,1H3,(H,22,23)
InChIKeyXFBOACWJBLHUTJ-UHFFFAOYSA-N
MW398.18 g/mol
LogP5.77
Rot. Bonds2

About 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 35181529) has the molecular formula C17H11BrF3NO2 and a molecular weight of 398.18 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID35181529
Molecular FormulaC17H11BrF3NO2
Molecular Weight398.18 g/mol
Exact Mass396.99
IUPAC Name5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccccc2C(F)(F)F)oc2ccc(Br)cc12
InChIInChI=1S/C17H11BrF3NO2/c1-9-11-8-10(18)6-7-14(11)24-15(9)16(23)22-13-5-3-2-4-12(13)17(19,20)21/h2-8H,1H3,(H,22,23)
InChIKeyXFBOACWJBLHUTJ-UHFFFAOYSA-N
XLogP5.77
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.18
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (CID 35181529) is 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccccc2C(F)(F)F)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is XFBOACWJBLHUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3NO2/c1-9-11-8-10(18)6-7-14(11)24-15(9)16(23)22-13-5-3-2-4-12(13)17(19,20)21/h2-8H,1H3,(H,22,23).
What are the key properties of 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 398.18 g/mol, XLogP of 5.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35181529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).