5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran

C15H9BrClF3O2 — CID 170281522

IUPAC5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran
SMILESFC(F)(F)Oc1ccc(-c2cc(Br)c(Cl)c3c2OCC3)cc1
InChIInChI=1S/C15H9BrClF3O2/c16-12-7-11(14-10(13(12)17)5-6-21-14)8-1-3-9(4-2-8)22-15(18,19)20/h1-4,7H,5-6H2
InChIKeyYBLMRWPHEOVSNA-UHFFFAOYSA-N
MW393.59 g/mol
LogP5.60
Rot. Bonds2

About 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran

5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran (PubChem CID 170281522) has the molecular formula C15H9BrClF3O2 and a molecular weight of 393.59 g/mol. Its IUPAC name is 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran
PubChem CID170281522
Molecular FormulaC15H9BrClF3O2
Molecular Weight393.59 g/mol
Exact Mass391.94
IUPAC Name5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran
SMILESFC(F)(F)Oc1ccc(-c2cc(Br)c(Cl)c3c2OCC3)cc1
InChIInChI=1S/C15H9BrClF3O2/c16-12-7-11(14-10(13(12)17)5-6-21-14)8-1-3-9(4-2-8)22-15(18,19)20/h1-4,7H,5-6H2
InChIKeyYBLMRWPHEOVSNA-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran (CID 170281522) is 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran is FC(F)(F)Oc1ccc(-c2cc(Br)c(Cl)c3c2OCC3)cc1.
What is the InChIKey of 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran?
The InChIKey is YBLMRWPHEOVSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClF3O2/c16-12-7-11(14-10(13(12)17)5-6-21-14)8-1-3-9(4-2-8)22-15(18,19)20/h1-4,7H,5-6H2.
What are the key properties of 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran?
5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran has a molecular weight of 393.59 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 170281522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).