2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile

C16H12F3NO3S — CID 146396405

IUPAC2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile
SMILESCc1cc(F)cc(Oc2ccc(S(C)(=O)=O)c(C#N)c2C(F)F)c1
InChIInChI=1S/C16H12F3NO3S/c1-9-5-10(17)7-11(6-9)23-13-3-4-14(24(2,21)22)12(8-20)15(13)16(18)19/h3-7,16H,1-2H3
InChIKeyVQAJVOGJJXPXQR-UHFFFAOYSA-N
MW355.34 g/mol
LogP4.14
Rot. Bonds4

About 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile

2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile (PubChem CID 146396405) has the molecular formula C16H12F3NO3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile
PubChem CID146396405
Molecular FormulaC16H12F3NO3S
Molecular Weight355.34 g/mol
Exact Mass355.05
IUPAC Name2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile
SMILESCc1cc(F)cc(Oc2ccc(S(C)(=O)=O)c(C#N)c2C(F)F)c1
InChIInChI=1S/C16H12F3NO3S/c1-9-5-10(17)7-11(6-9)23-13-3-4-14(24(2,21)22)12(8-20)15(13)16(18)19/h3-7,16H,1-2H3
InChIKeyVQAJVOGJJXPXQR-UHFFFAOYSA-N
XLogP4.14
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1S,3R)-2,3-difluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 145281015
3-[(3,3-difluoro-1-hydroxy-7-methylsulfonyl-1,2-dihydroinden-4-yl)oxy]-5-fluorobenzonitrile
CID 123845488
3-fluoro-5-[[(1R,3R)-3-fluoro-1-hydroxy-7-methylsulfonyl-2,3-dihydro-1H-inden-4-yl]oxy]benzonitrile
CID 122506385
3-fluoro-5-[[(6S)-6-hydroxy-5-methylsulfonyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]oxy]benzonitrile
CID 134254599
3-fluoro-5-(1'-hydroxy-7'-methylsulfonylspiro[cyclopropane-1,2'-indene]-4'-yl)oxybenzonitrile
CID 154995529
2-(3-hydroxy-5-methylphenoxy)-6-methylsulfanylbenzonitrile
CID 107680765
3-fluoro-5-[3-formyl-2-methyl-4-(trifluoromethylsulfanyl)phenoxy]benzonitrile
CID 138638131
3-(3,5-dimethylphenoxy)-5-fluorobenzonitrile
CID 102817820
3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 68696975
CID 156588551
CID 156588551
2,6-difluoro-3-methylsulfonylbenzonitrile
CID 83410618
(E)-3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]-N-methylprop-2-enamide
CID 122506197

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile?
The IUPAC name of 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile (CID 146396405) is 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile?
The canonical SMILES for 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile is Cc1cc(F)cc(Oc2ccc(S(C)(=O)=O)c(C#N)c2C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile?
The InChIKey is VQAJVOGJJXPXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3S/c1-9-5-10(17)7-11(6-9)23-13-3-4-14(24(2,21)22)12(8-20)15(13)16(18)19/h3-7,16H,1-2H3.
What are the key properties of 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile?
2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile has a molecular weight of 355.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-(3-fluoro-5-methylphenoxy)-6-methylsulfonylbenzonitrile is sourced from PubChem (CID 146396405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).