2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane

C13H15F3N2O2S — CID 162745683

IUPAC2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(CN2CC3(CNC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)21(19,20)11-3-1-10(2-4-11)5-18-8-12(9-18)6-17-7-12/h1-4,17H,5-9H2
InChIKeyXGNDEBBEZZSTPY-UHFFFAOYSA-N
MW320.34 g/mol
LogP1.39
Rot. Bonds3

About 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane

2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 162745683) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane
PubChem CID162745683
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane
SMILESO=S(=O)(c1ccc(CN2CC3(CNC3)C2)cc1)C(F)(F)F
InChIInChI=1S/C13H15F3N2O2S/c14-13(15,16)21(19,20)11-3-1-10(2-4-11)5-18-8-12(9-18)6-17-7-12/h1-4,17H,5-9H2
InChIKeyXGNDEBBEZZSTPY-UHFFFAOYSA-N
XLogP1.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane (CID 162745683) is 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane is O=S(=O)(c1ccc(CN2CC3(CNC3)C2)cc1)C(F)(F)F.
What is the InChIKey of 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is XGNDEBBEZZSTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c14-13(15,16)21(19,20)11-3-1-10(2-4-11)5-18-8-12(9-18)6-17-7-12/h1-4,17H,5-9H2.
What are the key properties of 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane?
2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 320.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(trifluoromethylsulfonyl)phenyl]methyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 162745683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).