3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile

C16H6ClF4NO3S — CID 159402619

IUPAC3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)S(=O)C(F)(F)C3=O)c1
InChIInChI=1S/C16H6ClF4NO3S/c17-8-3-7(6-22)4-9(5-8)25-11-2-1-10-13(12(11)15(18)19)26(24)16(20,21)14(10)23/h1-5,15H
InChIKeyLNNQLLBAWAFYMN-UHFFFAOYSA-N
MW403.74 g/mol
LogP4.84
Rot. Bonds3

About 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile

3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile (PubChem CID 159402619) has the molecular formula C16H6ClF4NO3S and a molecular weight of 403.74 g/mol. Its IUPAC name is 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile
PubChem CID159402619
Molecular FormulaC16H6ClF4NO3S
Molecular Weight403.74 g/mol
Exact Mass402.97
IUPAC Name3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile
SMILESN#Cc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)S(=O)C(F)(F)C3=O)c1
InChIInChI=1S/C16H6ClF4NO3S/c17-8-3-7(6-22)4-9(5-8)25-11-2-1-10-13(12(11)15(18)19)26(24)16(20,21)14(10)23/h1-5,15H
InChIKeyLNNQLLBAWAFYMN-UHFFFAOYSA-N
XLogP4.84
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.74
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
(1R,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 151802879
(1S,3R)-6-(3-chloro-5-fluorophenoxy)-7-(difluoromethyl)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 162780947
3-[[4-(difluoromethyl)-1-oxo-2,3-dihydroinden-5-yl]oxy]-5-fluorobenzonitrile;3-fluoro-5-[(4-formyl-1-oxo-2,3-dihydroinden-5-yl)oxy]benzonitrile
CID 163788871
3-chloro-5-[(3-chloro-6-methyl-2-oxo-1H-pyridin-4-yl)oxy]benzonitrile
CID 59529755
3-chloro-5-[(2,6-difluoro-4-pyridinyl)oxy]benzonitrile
CID 68513130
(3S)-7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-3H-1-benzothiophene 1-oxide
CID 166980657
3-fluoro-5-[[(3R)-2,2,3-trifluoro-1-oxo-7-(trifluoromethyl)-3H-1-benzothiophen-4-yl]oxy]benzonitrile
CID 166980827
3-[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3,3-dihydroxyinden-5-yl]oxybenzonitrile
CID 162518166
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
CID 59529751
3-chloro-5-[(2,3,6-trifluoro-4-pyridinyl)oxy]benzonitrile
CID 59225817

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile?
The IUPAC name of 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile (CID 159402619) is 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile is N#Cc1cc(Cl)cc(Oc2ccc3c(c2C(F)F)S(=O)C(F)(F)C3=O)c1.
What is the InChIKey of 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile?
The InChIKey is LNNQLLBAWAFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6ClF4NO3S/c17-8-3-7(6-22)4-9(5-8)25-11-2-1-10-13(12(11)15(18)19)26(24)16(20,21)14(10)23/h1-5,15H.
What are the key properties of 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile?
3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile has a molecular weight of 403.74 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[7-(difluoromethyl)-2,2-difluoro-1,3-dioxo-1-benzothiophen-6-yl]oxy]benzonitrile is sourced from PubChem (CID 159402619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).