2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile

C11H15F5N2O2S — CID 140569939

IUPAC2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile
SMILESCC(F)C(F)(F)C(F)(F)S(=O)(=O)C(C#N)C1CCNCC1
InChIInChI=1S/C11H15F5N2O2S/c1-7(12)10(13,14)11(15,16)21(19,20)9(6-17)8-2-4-18-5-3-8/h7-9,18H,2-5H2,1H3
InChIKeyCWGNZXTWXGYORY-UHFFFAOYSA-N
MW334.31 g/mol
LogP1.88
Rot. Bonds5

About 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile

2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile (PubChem CID 140569939) has the molecular formula C11H15F5N2O2S and a molecular weight of 334.31 g/mol. Its IUPAC name is 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile.

Molecular Properties

Compound Name2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile
PubChem CID140569939
Molecular FormulaC11H15F5N2O2S
Molecular Weight334.31 g/mol
Exact Mass334.08
IUPAC Name2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile
SMILESCC(F)C(F)(F)C(F)(F)S(=O)(=O)C(C#N)C1CCNCC1
InChIInChI=1S/C11H15F5N2O2S/c1-7(12)10(13,14)11(15,16)21(19,20)9(6-17)8-2-4-18-5-3-8/h7-9,18H,2-5H2,1H3
InChIKeyCWGNZXTWXGYORY-UHFFFAOYSA-N
XLogP1.88
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Piperidin-4-yl-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 46836152
2-Piperidin-4-yl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 68223044
3-(2,2,2-Trifluoroethylsulfonylmethyl)piperidine
CID 160563827
1,1-Dioxo-4-(2,2,2-trifluoroethylamino)thiane-4-carbonitrile
CID 61563080
1,1-Dioxo-3-(2,2,2-trifluoroethylamino)thiane-3-carbonitrile
CID 63923261
4-[1-(2-Fluoroethylsulfonyl)ethyl]piperidine
CID 84020121
1-ethylsulfonyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propan-2-amine
CID 86782206
(2R)-1-ethylsulfonyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propan-2-amine
CID 97856814
(2S)-1-ethylsulfonyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propan-2-amine
CID 97856815
2-[[(1,1-Dioxothian-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367294
3,3-Difluoro-4-(methanesulfonylmethyl)piperidine
CID 105466685
2-(1,1-dioxothian-4-yl)-2,2-difluoro-N-methylethanamine
CID 105484632

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile?
The IUPAC name of 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile (CID 140569939) is 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile.
What is the SMILES notation for 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile?
The canonical SMILES for 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile is CC(F)C(F)(F)C(F)(F)S(=O)(=O)C(C#N)C1CCNCC1.
What is the InChIKey of 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile?
The InChIKey is CWGNZXTWXGYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5N2O2S/c1-7(12)10(13,14)11(15,16)21(19,20)9(6-17)8-2-4-18-5-3-8/h7-9,18H,2-5H2,1H3.
What are the key properties of 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile?
2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile has a molecular weight of 334.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3-pentafluorobutylsulfonyl)-2-piperidin-4-ylacetonitrile is sourced from PubChem (CID 140569939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).