3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile

C16H9F4NO2S — CID 138638131

IUPAC3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc(SC(F)(F)F)c1C=O
InChIInChI=1S/C16H9F4NO2S/c1-9-13(8-22)15(24-16(18,19)20)3-2-14(9)23-12-5-10(7-21)4-11(17)6-12/h2-6,8H,1H3
InChIKeyHAFRXSZHIIYLTN-UHFFFAOYSA-N
MW355.31 g/mol
LogP5.22
Rot. Bonds4

About 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile

3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile (PubChem CID 138638131) has the molecular formula C16H9F4NO2S and a molecular weight of 355.31 g/mol. Its IUPAC name is 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
PubChem CID138638131
Molecular FormulaC16H9F4NO2S
Molecular Weight355.31 g/mol
Exact Mass355.03
IUPAC Name3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
SMILESCc1c(Oc2cc(F)cc(C#N)c2)ccc(SC(F)(F)F)c1C=O
InChIInChI=1S/C16H9F4NO2S/c1-9-13(8-22)15(24-16(18,19)20)3-2-14(9)23-12-5-10(7-21)4-11(17)6-12/h2-6,8H,1H3
InChIKeyHAFRXSZHIIYLTN-UHFFFAOYSA-N
XLogP5.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.31
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-6-(3-cyano-5-fluorophenoxy)-3-(trifluoromethylsulfanyl)benzonitrile
CID 138638031
3-fluoro-5-[3-formyl-2-methyl-4-(2-propan-2-ylpyrazol-3-yl)phenoxy]benzonitrile
CID 142287090
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
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
2-bromo-3-(3-cyano-5-fluorophenoxy)-6-(difluoromethylsulfanyl)benzonitrile
CID 138638029
3-fluoro-5-[2-methyl-3-[2-(1,3,4-oxadiazol-2-yl)ethenyl]-4-(trifluoromethylsulfonyl)phenoxy]benzonitrile
CID 123378034
3-fluoro-5-(2-fluoro-5-methylphenoxy)benzonitrile
CID 102818151
3-fluoro-5-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 102818187
3-[3-[(E)-2-(2,3-dihydro-1,3,4-oxadiazol-2-yl)ethenyl]-2-methyl-4-(trifluoromethylsulfonyl)phenoxy]-5-fluorobenzonitrile
CID 146258415
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
N-[2-chloro-3-cyano-4-(3-cyano-5-fluorophenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 150657725

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile (CID 138638131) is 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile is Cc1c(Oc2cc(F)cc(C#N)c2)ccc(SC(F)(F)F)c1C=O.
What is the InChIKey of 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile?
The InChIKey is HAFRXSZHIIYLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4NO2S/c1-9-13(8-22)15(24-16(18,19)20)3-2-14(9)23-12-5-10(7-21)4-11(17)6-12/h2-6,8H,1H3.
What are the key properties of 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile?
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile has a molecular weight of 355.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile is sourced from PubChem (CID 138638131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).