2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

C10H15F3N2O2S — CID 46836152

IUPAC2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(C1CCNCC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H15F3N2O2S/c11-10(12,13)3-6-18(16,17)9(7-14)8-1-4-15-5-2-8/h8-9,15H,1-6H2
InChIKeyBKPONMNRCFSUHM-UHFFFAOYSA-N
MW284.30 g/mol
LogP1.25
Rot. Bonds4

About 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 46836152) has the molecular formula C10H15F3N2O2S and a molecular weight of 284.30 g/mol. Its IUPAC name is 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID46836152
Molecular FormulaC10H15F3N2O2S
Molecular Weight284.30 g/mol
Exact Mass284.08
IUPAC Name2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESN#CC(C1CCNCC1)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C10H15F3N2O2S/c11-10(12,13)3-6-18(16,17)9(7-14)8-1-4-15-5-2-8/h8-9,15H,1-6H2
InChIKeyBKPONMNRCFSUHM-UHFFFAOYSA-N
XLogP1.25
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 46836152) is 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is N#CC(C1CCNCC1)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is BKPONMNRCFSUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2S/c11-10(12,13)3-6-18(16,17)9(7-14)8-1-4-15-5-2-8/h8-9,15H,1-6H2.
What are the key properties of 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 284.30 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 46836152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).