2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate

C16H12F11NO3 — CID 165364431

IUPAC2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H12F11NO3/c1-28(2,7-10(29)30)8-3-5-9(6-4-8)31-12(13(17,18)16(25,26)27)11(14(19,20)21)15(22,23)24/h3-6H,7H2,1-2H3
InChIKeyWASXGDHAJUFQNQ-UHFFFAOYSA-N
MW475.25 g/mol
LogP3.96
Rot. Bonds6

About 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate

2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate (PubChem CID 165364431) has the molecular formula C16H12F11NO3 and a molecular weight of 475.25 g/mol. Its IUPAC name is 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate
PubChem CID165364431
Molecular FormulaC16H12F11NO3
Molecular Weight475.25 g/mol
Exact Mass475.06
IUPAC Name2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate
SMILESC[N+](C)(CC(=O)[O-])c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H12F11NO3/c1-28(2,7-10(29)30)8-3-5-9(6-4-8)31-12(13(17,18)16(25,26)27)11(14(19,20)21)15(22,23)24/h3-6H,7H2,1-2H3
InChIKeyWASXGDHAJUFQNQ-UHFFFAOYSA-N
XLogP3.96
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzenesulfonic acid
CID 3020605
1,2,3,4,5-pentafluoro-6-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxybenzene
CID 164842487
[4-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]sulfonylphenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91741062
1,1,3,3,4,4,4-heptafluorobut-1-en-2-yloxybenzene
CID 58602117
(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium
CID 58225794
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
potassium 4-[1,1,1,5,5,6,6,6-octafluoro-4-(1,1,2,2,2-pentafluoroethyl)-3,4-bis(trifluoromethyl)hex-2-en-2-yl]oxybenzenesulfonate
CID 164512281
(4-ethylphenyl) 2,2-bis(trifluoromethyl)butanoate
CID 71671873
[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 622275
5-(4-bromophenoxy)-5-oxo-3,3-di(propan-2-yl)pentanoate
CID 102034323
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate (CID 165364431) is 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate is C[N+](C)(CC(=O)[O-])c1ccc(OC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate?
The InChIKey is WASXGDHAJUFQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F11NO3/c1-28(2,7-10(29)30)8-3-5-9(6-4-8)31-12(13(17,18)16(25,26)27)11(14(19,20)21)15(22,23)24/h3-6H,7H2,1-2H3.
What are the key properties of 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate?
2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate has a molecular weight of 475.25 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[4-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyphenyl]azaniumyl]acetate is sourced from PubChem (CID 165364431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).