5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile

C15H7F4NO2S — CID 145060299

IUPAC5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(Oc2cc(F)cc(F)c2)ccc2c1C(O)C(F)(F)S2
InChIInChI=1S/C15H7F4NO2S/c16-7-3-8(17)5-9(4-7)22-11-1-2-12-13(10(11)6-20)14(21)15(18,19)23-12/h1-5,14,21H
InChIKeyJOSFMQOFBXGWCD-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.36
Rot. Bonds2

About 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile

5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile (PubChem CID 145060299) has the molecular formula C15H7F4NO2S and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile.

Molecular Properties

Compound Name5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
PubChem CID145060299
Molecular FormulaC15H7F4NO2S
Molecular Weight341.29 g/mol
Exact Mass341.01
IUPAC Name5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile
SMILESN#Cc1c(Oc2cc(F)cc(F)c2)ccc2c1C(O)C(F)(F)S2
InChIInChI=1S/C15H7F4NO2S/c16-7-3-8(17)5-9(4-7)22-11-1-2-12-13(10(11)6-20)14(21)15(18,19)23-12/h1-5,14,21H
InChIKeyJOSFMQOFBXGWCD-UHFFFAOYSA-N
XLogP4.36
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-ol
CID 144870013
5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
CID 144870066
4-bromo-5-(3-bromo-5-fluorophenoxy)-2,2-difluoro-3H-1-benzothiophen-3-amine
CID 138667473
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
(3R)-4-chloro-5-(3,5-difluorophenoxy)-2,2-difluoro-1-oxo-3H-1-benzothiophen-3-ol
CID 137417077
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054
3-fluoro-5-[(1-hydroxy-7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]benzonitrile
CID 149471258
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
3-[[2,2-difluoro-1-hydroxy-7-(1,2-thiazol-5-yl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 134254723
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
5-bromo-3,3-difluoro-6-(3-fluoro-5-methoxyphenoxy)-1,4-dihydroisothiochromen-4-ol
CID 138667776
7-(difluoromethyl)-6-(3,5-difluorophenoxy)-2,2,3-trifluoro-1,3-dihydroinden-1-ol
CID 162518141

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile?
The IUPAC name of 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile (CID 145060299) is 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile.
What is the SMILES notation for 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile?
The canonical SMILES for 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile is N#Cc1c(Oc2cc(F)cc(F)c2)ccc2c1C(O)C(F)(F)S2.
What is the InChIKey of 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile?
The InChIKey is JOSFMQOFBXGWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4NO2S/c16-7-3-8(17)5-9(4-7)22-11-1-2-12-13(10(11)6-20)14(21)15(18,19)23-12/h1-5,14,21H.
What are the key properties of 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile?
5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile has a molecular weight of 341.29 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-3H-1-benzothiophene-4-carbonitrile is sourced from PubChem (CID 145060299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).