3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile

C12H14F2N2O2S — CID 107038100

IUPAC3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
SMILESCS(=O)(=O)CCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O2S/c1-19(17,18)4-2-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16H,2-4,8H2,1H3
InChIKeyYYFMFNWMXGDFFR-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.36
Rot. Bonds6

About 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile

3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile (PubChem CID 107038100) has the molecular formula C12H14F2N2O2S and a molecular weight of 288.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
PubChem CID107038100
Molecular FormulaC12H14F2N2O2S
Molecular Weight288.32 g/mol
Exact Mass288.07
IUPAC Name3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
SMILESCS(=O)(=O)CCCNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C12H14F2N2O2S/c1-19(17,18)4-2-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16H,2-4,8H2,1H3
InChIKeyYYFMFNWMXGDFFR-UHFFFAOYSA-N
XLogP1.36
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]methanesulfonamide
CID 107165844
3,5-difluoro-4-[(5-methylhexylamino)methyl]benzonitrile
CID 107038759
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
tert-butyl N-[3-[(4-cyano-2,6-difluorophenyl)methylamino]propyl]carbamate
CID 107166170
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837
3,5-difluoro-4-[[3-(1H-imidazol-2-yl)propylamino]methyl]benzonitrile
CID 107038999
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
3,5-difluoro-4-(2-methylsulfonylethylsulfanyl)benzonitrile
CID 81283216
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166144

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile (CID 107038100) is 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile is CS(=O)(=O)CCCNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
The InChIKey is YYFMFNWMXGDFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2S/c1-19(17,18)4-2-3-16-8-10-11(13)5-9(7-15)6-12(10)14/h5-6,16H,2-4,8H2,1H3.
What are the key properties of 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile?
3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile has a molecular weight of 288.32 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(3-methylsulfonylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 107038100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).