3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile

C15H7BrF3NO3S — CID 122541914

IUPAC3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2Br)CC(F)(F)S3(=O)=O)c1
InChIInChI=1S/C15H7BrF3NO3S/c16-14-11-6-15(18,19)24(21,22)13(11)2-1-12(14)23-10-4-8(7-20)3-9(17)5-10/h1-5H,6H2
InChIKeySUPVMZDEQACXBH-UHFFFAOYSA-N
MW418.19 g/mol
LogP4.17
Rot. Bonds2

About 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile

3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile (PubChem CID 122541914) has the molecular formula C15H7BrF3NO3S and a molecular weight of 418.19 g/mol. Its IUPAC name is 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
PubChem CID122541914
Molecular FormulaC15H7BrF3NO3S
Molecular Weight418.19 g/mol
Exact Mass416.93
IUPAC Name3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Oc2ccc3c(c2Br)CC(F)(F)S3(=O)=O)c1
InChIInChI=1S/C15H7BrF3NO3S/c16-14-11-6-15(18,19)24(21,22)13(11)2-1-12(14)23-10-4-8(7-20)3-9(17)5-10/h1-5H,6H2
InChIKeySUPVMZDEQACXBH-UHFFFAOYSA-N
XLogP4.17
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile (CID 122541914) is 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Oc2ccc3c(c2Br)CC(F)(F)S3(=O)=O)c1.
What is the InChIKey of 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile?
The InChIKey is SUPVMZDEQACXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF3NO3S/c16-14-11-6-15(18,19)24(21,22)13(11)2-1-12(14)23-10-4-8(7-20)3-9(17)5-10/h1-5H,6H2.
What are the key properties of 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile?
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile has a molecular weight of 418.19 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 122541914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).