4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile

C12H15FN2O2S — CID 107904386

IUPAC4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(CS(C)(=O)=O)NCc1cc(F)ccc1C#N
InChIInChI=1S/C12H15FN2O2S/c1-9(8-18(2,16)17)15-7-11-5-12(13)4-3-10(11)6-14/h3-5,9,15H,7-8H2,1-2H3
InChIKeyRVAYIZIUXOEMSQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.22
Rot. Bonds5

About 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile

4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile (PubChem CID 107904386) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
PubChem CID107904386
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile
SMILESCC(CS(C)(=O)=O)NCc1cc(F)ccc1C#N
InChIInChI=1S/C12H15FN2O2S/c1-9(8-18(2,16)17)15-7-11-5-12(13)4-3-10(11)6-14/h3-5,9,15H,7-8H2,1-2H3
InChIKeyRVAYIZIUXOEMSQ-UHFFFAOYSA-N
XLogP1.22
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(pentan-2-ylamino)methyl]benzonitrile
CID 107903665
2-[(1-cyclopropylpropan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 107904345
2-[(4-ethylsulfanylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 114014471
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
2-[[[(1R)-1-cycloheptylethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904611
2-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904571
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 107904569
2-[(2-cyano-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 107904074
4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
CID 107904110
4-fluoro-2-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzonitrile
CID 104578483
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile (CID 107904386) is 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile is CC(CS(C)(=O)=O)NCc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile?
The InChIKey is RVAYIZIUXOEMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-9(8-18(2,16)17)15-7-11-5-12(13)4-3-10(11)6-14/h3-5,9,15H,7-8H2,1-2H3.
What are the key properties of 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile?
4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile has a molecular weight of 270.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(1-methylsulfonylpropan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 107904386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).