1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone

C18H21F6O4S+ — CID 160837872

IUPAC1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone
SMILESCCOC(COc1ccc(C(=O)C[S+]2CCOCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H21F6O4S/c1-2-28-16(17(19,20)21,18(22,23)24)12-27-14-5-3-13(4-6-14)15(25)11-29-9-7-26-8-10-29/h3-6H,2,7-12H2,1H3/q+1
InChIKeySREPODQTRQTKQN-UHFFFAOYSA-N
MW447.42 g/mol
LogP3.80
Rot. Bonds8

About 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone

1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone (PubChem CID 160837872) has the molecular formula C18H21F6O4S+ and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone
PubChem CID160837872
Molecular FormulaC18H21F6O4S+
Molecular Weight447.42 g/mol
Exact Mass447.11
IUPAC Name1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone
SMILESCCOC(COc1ccc(C(=O)C[S+]2CCOCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H21F6O4S/c1-2-28-16(17(19,20)21,18(22,23)24)12-27-14-5-3-13(4-6-14)15(25)11-29-9-7-26-8-10-29/h3-6H,2,7-12H2,1H3/q+1
InChIKeySREPODQTRQTKQN-UHFFFAOYSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-1-propan-2-yloxypropyl) 2-[4-[2-(thiolan-1-ium-1-yl)acetyl]phenoxy]acetate
CID 140699171
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CID 3102086
2-[4-[2-(thian-1-ium-1-yl)acetyl]phenoxy]ethyl N-(trifluoromethylsulfonyl)sulfamate
CID 140753353
2-ethoxy-1-(4-ethoxyphenyl)-2-ethylbutan-1-one
CID 116747344
1-(4-ethoxyphenyl)-2-(oxolan-3-yl)ethanone
CID 103986239
1-(4-ethoxyphenyl)-2-(oxetan-3-yloxy)ethanone
CID 102606997
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
2-(1,4-oxathian-4-ium-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 23547508
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
1-[2-(4-ethoxyphenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018618
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone?
The IUPAC name of 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone (CID 160837872) is 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone.
What is the SMILES notation for 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone?
The canonical SMILES for 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone is CCOC(COc1ccc(C(=O)C[S+]2CCOCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone?
The InChIKey is SREPODQTRQTKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6O4S/c1-2-28-16(17(19,20)21,18(22,23)24)12-27-14-5-3-13(4-6-14)15(25)11-29-9-7-26-8-10-29/h3-6H,2,7-12H2,1H3/q+1.
What are the key properties of 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone?
1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone has a molecular weight of 447.42 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-ethoxy-3,3,3-trifluoro-2-(trifluoromethyl)propoxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)ethanone is sourced from PubChem (CID 160837872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).