3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile

C10H16F3N3O2S — CID 103367059

IUPAC3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile
SMILESCS(=O)(=O)N1CCC(NCC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O2S/c1-19(17,18)16-4-2-9(3-5-16)15-7-8(6-14)10(11,12)13/h8-9,15H,2-5,7H2,1H3
InChIKeyYGKJVALFUFKSNI-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.70
Rot. Bonds4

About 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile

3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile (PubChem CID 103367059) has the molecular formula C10H16F3N3O2S and a molecular weight of 299.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile
PubChem CID103367059
Molecular FormulaC10H16F3N3O2S
Molecular Weight299.32 g/mol
Exact Mass299.09
IUPAC Name3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile
SMILESCS(=O)(=O)N1CCC(NCC(C#N)C(F)(F)F)CC1
InChIInChI=1S/C10H16F3N3O2S/c1-19(17,18)16-4-2-9(3-5-16)15-7-8(6-14)10(11,12)13/h8-9,15H,2-5,7H2,1H3
InChIKeyYGKJVALFUFKSNI-UHFFFAOYSA-N
XLogP0.70
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile (CID 103367059) is 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile is CS(=O)(=O)N1CCC(NCC(C#N)C(F)(F)F)CC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile?
The InChIKey is YGKJVALFUFKSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O2S/c1-19(17,18)16-4-2-9(3-5-16)15-7-8(6-14)10(11,12)13/h8-9,15H,2-5,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile has a molecular weight of 299.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]propanenitrile is sourced from PubChem (CID 103367059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).