2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C9H13F6N3O4S2 — CID 171931640

IUPAC2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESN#CCN1CCCCC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF6NO4S2/c8-4-7-9-5-2-1-3-6-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-3,5-7H2;9H
InChIKeyFDATVBCDZFYFPD-UHFFFAOYSA-N
MW405.34 g/mol
LogP1.27
Rot. Bonds3

About 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 171931640) has the molecular formula C9H13F6N3O4S2 and a molecular weight of 405.34 g/mol. Its IUPAC name is 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID171931640
Molecular FormulaC9H13F6N3O4S2
Molecular Weight405.34 g/mol
Exact Mass405.03
IUPAC Name2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESN#CCN1CCCCC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF6NO4S2/c8-4-7-9-5-2-1-3-6-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-3,5-7H2;9H
InChIKeyFDATVBCDZFYFPD-UHFFFAOYSA-N
XLogP1.27
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 171931640) is 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is N#CCN1CCCCC1.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is FDATVBCDZFYFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2HF6NO4S2/c8-4-7-9-5-2-1-3-6-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h1-3,5-7H2;9H.
What are the key properties of 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 405.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ylacetonitrile;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 171931640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).