3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile

C17H12BrF2NO3S — CID 138667463

IUPAC3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCc2ccc3c(c2Br)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C17H12BrF2NO3S/c18-15-12(5-4-10-2-1-3-11(8-10)9-21)6-7-13-14(15)16(22)17(19,20)25(13,23)24/h1-3,6-8,16,22H,4-5H2/t16-/m1/s1
InChIKeyMCXIIANQAWPTON-MRXNPFEDSA-N
MW428.25 g/mol
LogP3.52
Rot. Bonds3

About 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile

3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile (PubChem CID 138667463) has the molecular formula C17H12BrF2NO3S and a molecular weight of 428.25 g/mol. Its IUPAC name is 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile
PubChem CID138667463
Molecular FormulaC17H12BrF2NO3S
Molecular Weight428.25 g/mol
Exact Mass426.97
IUPAC Name3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(CCc2ccc3c(c2Br)[C@@H](O)C(F)(F)S3(=O)=O)c1
InChIInChI=1S/C17H12BrF2NO3S/c18-15-12(5-4-10-2-1-3-11(8-10)9-21)6-7-13-14(15)16(22)17(19,20)25(13,23)24/h1-3,6-8,16,22H,4-5H2/t16-/m1/s1
InChIKeyMCXIIANQAWPTON-MRXNPFEDSA-N
XLogP3.52
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.25
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4-bromophenyl)ethyl]benzonitrile
CID 71384938
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-[[4-(difluoromethyl)-2,2-difluoro-3-hydroxy-3H-1-benzothiophen-5-yl]methyl]benzonitrile
CID 138668347
3-propylbenzonitrile
CID 18415311
4-bromo-2,2-difluoro-5-[(5-methoxy-3-pyridinyl)oxy]-1,1-dioxo-3H-1-benzothiophen-3-ol
CID 123388395
3-[3-(2-bromoethyl)phenyl]benzonitrile
CID 175237983
3-but-3-ynylbenzonitrile
CID 54192305
ethane;3-fluorobenzonitrile
CID 143604554
4-(3-cyanophenyl)-2-methylidenebutanoic acid
CID 68515092
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile?
The IUPAC name of 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile (CID 138667463) is 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile is N#Cc1cccc(CCc2ccc3c(c2Br)[C@@H](O)C(F)(F)S3(=O)=O)c1.
What is the InChIKey of 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile?
The InChIKey is MCXIIANQAWPTON-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12BrF2NO3S/c18-15-12(5-4-10-2-1-3-11(8-10)9-21)6-7-13-14(15)16(22)17(19,20)25(13,23)24/h1-3,6-8,16,22H,4-5H2/t16-/m1/s1.
What are the key properties of 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile?
3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile has a molecular weight of 428.25 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-4-bromo-2,2-difluoro-3-hydroxy-1,1-dioxo-3H-1-benzothiophen-5-yl]ethyl]benzonitrile is sourced from PubChem (CID 138667463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).