7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene

C16H10BrF3OS — CID 67184737

IUPAC7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene
SMILESFC(F)(F)c1cccc(OCc2cc3cccc(Br)c3s2)c1
InChIInChI=1S/C16H10BrF3OS/c17-14-6-1-3-10-7-13(22-15(10)14)9-21-12-5-2-4-11(8-12)16(18,19)20/h1-8H,9H2
InChIKeyDYCXUXAKTDFNCK-UHFFFAOYSA-N
MW387.22 g/mol
LogP6.26
Rot. Bonds3

About 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene

7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene (PubChem CID 67184737) has the molecular formula C16H10BrF3OS and a molecular weight of 387.22 g/mol. Its IUPAC name is 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene
PubChem CID67184737
Molecular FormulaC16H10BrF3OS
Molecular Weight387.22 g/mol
Exact Mass385.96
IUPAC Name7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene
SMILESFC(F)(F)c1cccc(OCc2cc3cccc(Br)c3s2)c1
InChIInChI=1S/C16H10BrF3OS/c17-14-6-1-3-10-7-13(22-15(10)14)9-21-12-5-2-4-11(8-12)16(18,19)20/h1-8H,9H2
InChIKeyDYCXUXAKTDFNCK-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene?
The IUPAC name of 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene (CID 67184737) is 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene.
What is the SMILES notation for 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene?
The canonical SMILES for 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene is FC(F)(F)c1cccc(OCc2cc3cccc(Br)c3s2)c1.
What is the InChIKey of 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene?
The InChIKey is DYCXUXAKTDFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3OS/c17-14-6-1-3-10-7-13(22-15(10)14)9-21-12-5-2-4-11(8-12)16(18,19)20/h1-8H,9H2.
What are the key properties of 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene?
7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene has a molecular weight of 387.22 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophene is sourced from PubChem (CID 67184737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).