8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane

C16H20F3NO2S — CID 177182605

IUPAC8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane
SMILESO=S(=O)(c1cccc(CC2CCC3(CCNC3)C2)c1)C(F)(F)F
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)23(21,22)14-3-1-2-12(9-14)8-13-4-5-15(10-13)6-7-20-11-15/h1-3,9,13,20H,4-8,10-11H2
InChIKeyMQXJWHKDLPYSAY-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.30
Rot. Bonds3

About 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane

8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane (PubChem CID 177182605) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane.

Molecular Properties

Compound Name8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane
PubChem CID177182605
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane
SMILESO=S(=O)(c1cccc(CC2CCC3(CCNC3)C2)c1)C(F)(F)F
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)23(21,22)14-3-1-2-12(9-14)8-13-4-5-15(10-13)6-7-20-11-15/h1-3,9,13,20H,4-8,10-11H2
InChIKeyMQXJWHKDLPYSAY-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane?
The IUPAC name of 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane (CID 177182605) is 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane.
What is the SMILES notation for 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane?
The canonical SMILES for 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane is O=S(=O)(c1cccc(CC2CCC3(CCNC3)C2)c1)C(F)(F)F.
What is the InChIKey of 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane?
The InChIKey is MQXJWHKDLPYSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c17-16(18,19)23(21,22)14-3-1-2-12(9-14)8-13-4-5-15(10-13)6-7-20-11-15/h1-3,9,13,20H,4-8,10-11H2.
What are the key properties of 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane?
8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane has a molecular weight of 347.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-(trifluoromethylsulfonyl)phenyl]methyl]-2-azaspiro[4.4]nonane is sourced from PubChem (CID 177182605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).