3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile

C16H8F4N2OS — CID 145060308

IUPAC3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
SMILES[H]/N=C1/c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)SC1F
InChIInChI=1S/C16H8F4N2OS/c17-8-3-7(6-21)4-9(5-8)23-10-1-2-11-13(12(10)15(18)19)14(22)16(20)24-11/h1-5,15-16,22H/b22-14-
InChIKeyVXAMNIOMLCXQNV-HMAPJEAMSA-N
MW352.31 g/mol
LogP5.20
Rot. Bonds3

About 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile

3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile (PubChem CID 145060308) has the molecular formula C16H8F4N2OS and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
PubChem CID145060308
Molecular FormulaC16H8F4N2OS
Molecular Weight352.31 g/mol
Exact Mass352.03
IUPAC Name3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
SMILES[H]/N=C1/c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)SC1F
InChIInChI=1S/C16H8F4N2OS/c17-8-3-7(6-21)4-9(5-8)23-10-1-2-11-13(12(10)15(18)19)14(22)16(20)24-11/h1-5,15-16,22H/b22-14-
InChIKeyVXAMNIOMLCXQNV-HMAPJEAMSA-N
XLogP5.20
TPSA56.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.31
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
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-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-(2-bromo-4-fluorophenoxy)-5-fluorobenzonitrile
CID 102817771
3-fluoro-5-[(1,2,2,4-tetrafluoro-3,3-dihydroxy-1H-inden-5-yl)oxy]benzonitrile
CID 162518148
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
3-[[(1S,2S,3R)-7-aminosulfanyl-2,3-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 163803322
3-(3-chloro-2-fluorophenoxy)-5-fluorobenzonitrile
CID 102818270
4-bromo-5-(3,5-difluorophenoxy)-2-fluoro-1-benzothiophen-3-one
CID 118165097
3-(2-tert-butylphenoxy)-5-fluorobenzonitrile
CID 102817773
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
5-(3-cyano-5-fluorophenoxy)-3-ethenyl-2,2-difluoro-3-hydroxy-1-benzothiophene-4-carbonitrile
CID 144870066

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile (CID 145060308) is 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile is [H]/N=C1/c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)SC1F.
What is the InChIKey of 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is VXAMNIOMLCXQNV-HMAPJEAMSA-N. The full InChI is InChI=1S/C16H8F4N2OS/c17-8-3-7(6-21)4-9(5-8)23-10-1-2-11-13(12(10)15(18)19)14(22)16(20)24-11/h1-5,15-16,22H/b22-14-.
What are the key properties of 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile?
3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 352.31 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)-2-fluoro-3-imino-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 145060308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).