4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

C16H8BrClF3NO2 — CID 170699585

IUPAC4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc2c(Br)cccc2o1
InChIInChI=1S/C16H8BrClF3NO2/c17-11-2-1-3-13-9(11)7-14(24-13)15(23)22-8-4-5-12(18)10(6-8)16(19,20)21/h1-7H,(H,22,23)
InChIKeyWPZMEFDNSUJVLS-UHFFFAOYSA-N
MW418.60 g/mol
LogP6.12
Rot. Bonds2

About 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide

4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 170699585) has the molecular formula C16H8BrClF3NO2 and a molecular weight of 418.60 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
PubChem CID170699585
Molecular FormulaC16H8BrClF3NO2
Molecular Weight418.60 g/mol
Exact Mass416.94
IUPAC Name4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc2c(Br)cccc2o1
InChIInChI=1S/C16H8BrClF3NO2/c17-11-2-1-3-13-9(11)7-14(24-13)15(23)22-8-4-5-12(18)10(6-8)16(19,20)21/h1-7H,(H,22,23)
InChIKeyWPZMEFDNSUJVLS-UHFFFAOYSA-N
XLogP6.12
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide (CID 170699585) is 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc2c(Br)cccc2o1.
What is the InChIKey of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is WPZMEFDNSUJVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrClF3NO2/c17-11-2-1-3-13-9(11)7-14(24-13)15(23)22-8-4-5-12(18)10(6-8)16(19,20)21/h1-7H,(H,22,23).
What are the key properties of 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide?
4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 418.60 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 170699585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).