3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile

C17H11F4NOS — CID 138668347

IUPAC3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2ccc3c(c2C(F)F)C(O)C(F)(F)S3)c1
InChIInChI=1S/C17H11F4NOS/c18-16(19)13-11(7-9-2-1-3-10(6-9)8-22)4-5-12-14(13)15(23)17(20,21)24-12/h1-6,15-16,23H,7H2
InChIKeyDXFXUAPYHPPIQV-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.82
Rot. Bonds3

About 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile

3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile (PubChem CID 138668347) has the molecular formula C17H11F4NOS and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile
PubChem CID138668347
Molecular FormulaC17H11F4NOS
Molecular Weight353.34 g/mol
Exact Mass353.05
IUPAC Name3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cc2ccc3c(c2C(F)F)C(O)C(F)(F)S3)c1
InChIInChI=1S/C17H11F4NOS/c18-16(19)13-11(7-9-2-1-3-10(6-9)8-22)4-5-12-14(13)15(23)17(20,21)24-12/h1-6,15-16,23H,7H2
InChIKeyDXFXUAPYHPPIQV-UHFFFAOYSA-N
XLogP4.82
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]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-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile
CID 138667463
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(triphenylen-2-ylmethyl)benzonitrile
CID 153329231
zinc 3-(bromomethyl)benzonitrile
CID 18999076
ethane;3-fluorobenzonitrile
CID 143604554
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
3-(phosphanylmethyl)benzonitrile
CID 143041927
3-(2-methylpropyl)benzonitrile
CID 19024755
(3-cyanophenyl)methyl-trifluoroboranuide
CID 71758057
3-(2-iminopentyl)benzonitrile
CID 174650281

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile (CID 138668347) is 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile is N#Cc1cccc(Cc2ccc3c(c2C(F)F)C(O)C(F)(F)S3)c1.
What is the InChIKey of 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile?
The InChIKey is DXFXUAPYHPPIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NOS/c18-16(19)13-11(7-9-2-1-3-10(6-9)8-22)4-5-12-14(13)15(23)17(20,21)24-12/h1-6,15-16,23H,7H2.
What are the key properties of 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile?
3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile has a molecular weight of 353.34 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile is sourced from PubChem (CID 138668347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).