7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

C16H20F3NO2S — CID 168907647

IUPAC7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCCc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)14-5-3-13(4-6-14)2-1-8-20-9-7-15(10-20)11-23(21,22)12-15/h3-6H,1-2,7-12H2
InChIKeyBJLAPNIDOCJODL-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.76
Rot. Bonds4

About 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide

7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (PubChem CID 168907647) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.

Molecular Properties

Compound Name7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
PubChem CID168907647
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CCCc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C16H20F3NO2S/c17-16(18,19)14-5-3-13(4-6-14)2-1-8-20-9-7-15(10-20)11-23(21,22)12-15/h3-6H,1-2,7-12H2
InChIKeyBJLAPNIDOCJODL-UHFFFAOYSA-N
XLogP2.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The IUPAC name of 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide (CID 168907647) is 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide.
What is the SMILES notation for 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The canonical SMILES for 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is O=S1(=O)CC2(CCN(CCCc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
The InChIKey is BJLAPNIDOCJODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c17-16(18,19)14-5-3-13(4-6-14)2-1-8-20-9-7-15(10-20)11-23(21,22)12-15/h3-6H,1-2,7-12H2.
What are the key properties of 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide?
7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide has a molecular weight of 347.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide is sourced from PubChem (CID 168907647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).