6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one

C9H3BrF4OS — CID 146451332

IUPAC6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one
SMILESO=C1c2ccc(Br)c(C(F)F)c2SC1(F)F
InChIInChI=1S/C9H3BrF4OS/c10-4-2-1-3-6(5(4)8(11)12)16-9(13,14)7(3)15/h1-2,8H
InChIKeyYIGUAVMYNGYVLE-UHFFFAOYSA-N
MW315.08 g/mol
LogP4.27
Rot. Bonds1

About 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one

6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one (PubChem CID 146451332) has the molecular formula C9H3BrF4OS and a molecular weight of 315.08 g/mol. Its IUPAC name is 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one.

Molecular Properties

Compound Name6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one
PubChem CID146451332
Molecular FormulaC9H3BrF4OS
Molecular Weight315.08 g/mol
Exact Mass313.90
IUPAC Name6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one
SMILESO=C1c2ccc(Br)c(C(F)F)c2SC1(F)F
InChIInChI=1S/C9H3BrF4OS/c10-4-2-1-3-6(5(4)8(11)12)16-9(13,14)7(3)15/h1-2,8H
InChIKeyYIGUAVMYNGYVLE-UHFFFAOYSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.08
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one?
The IUPAC name of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one (CID 146451332) is 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one.
What is the SMILES notation for 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one?
The canonical SMILES for 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one is O=C1c2ccc(Br)c(C(F)F)c2SC1(F)F.
What is the InChIKey of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one?
The InChIKey is YIGUAVMYNGYVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF4OS/c10-4-2-1-3-6(5(4)8(11)12)16-9(13,14)7(3)15/h1-2,8H.
What are the key properties of 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one?
6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one has a molecular weight of 315.08 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(difluoromethyl)-2,2-difluoro-1-benzothiophen-3-one is sourced from PubChem (CID 146451332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).