7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide

C15H18F3NO2S — CID 168907519

IUPAC7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide
SMILESO=S1CC2(CCN(CCOc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)12-1-3-13(4-2-12)21-8-7-19-6-5-14(9-19)10-22(20)11-14/h1-4H,5-11H2
InChIKeyRVMBIWJSEOXDMY-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.54
Rot. Bonds4

About 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide

7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide (PubChem CID 168907519) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide.

Molecular Properties

Compound Name7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide
PubChem CID168907519
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide
SMILESO=S1CC2(CCN(CCOc3ccc(C(F)(F)F)cc3)C2)C1
InChIInChI=1S/C15H18F3NO2S/c16-15(17,18)12-1-3-13(4-2-12)21-8-7-19-6-5-14(9-19)10-22(20)11-14/h1-4H,5-11H2
InChIKeyRVMBIWJSEOXDMY-UHFFFAOYSA-N
XLogP2.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[2-[4-(trifluoromethoxy)phenoxy]ethyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907516
7-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]oxy]ethyl]-2λ4-thia-7-azaspiro[3.5]nonane 2-oxide
CID 168907757
7-[(2S)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907683
7-[(2R)-2-[4-(trifluoromethyl)phenoxy]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907431
2-[2-(4-propoxyphenoxy)ethyl]-7-oxa-2-azaspiro[4.5]decane
CID 131962031
9-(2-phenoxyethyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155827464
1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[[4-(trifluoromethyl)phenoxy]methyl]pyridin-2-one
CID 58964977
7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
CID 168907572
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]methanone
CID 164533430
3-amino-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324984
5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
CID 122121289
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
The IUPAC name of 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide (CID 168907519) is 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide.
What is the SMILES notation for 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
The canonical SMILES for 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide is O=S1CC2(CCN(CCOc3ccc(C(F)(F)F)cc3)C2)C1.
What is the InChIKey of 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
The InChIKey is RVMBIWJSEOXDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c16-15(17,18)12-1-3-13(4-2-12)21-8-7-19-6-5-14(9-19)10-22(20)11-14/h1-4H,5-11H2.
What are the key properties of 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide?
7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide has a molecular weight of 333.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2λ4-thia-7-azaspiro[3.4]octane 2-oxide is sourced from PubChem (CID 168907519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).