[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate

C14H5F9O6 — CID 91694735

IUPAC[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)c1c(OC(=O)C(F)(F)F)cccc1OC(=O)C(F)(F)F
InChIInChI=1S/C14H5F9O6/c1-5(27-9(24)12(15,16)17)8-6(28-10(25)13(18,19)20)3-2-4-7(8)29-11(26)14(21,22)23/h2-4H,1H2
InChIKeyGFUPHIAUKMLRBW-UHFFFAOYSA-N
MW440.17 g/mol
LogP3.70
Rot. Bonds4

About [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate

[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91694735) has the molecular formula C14H5F9O6 and a molecular weight of 440.17 g/mol. Its IUPAC name is [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91694735
Molecular FormulaC14H5F9O6
Molecular Weight440.17 g/mol
Exact Mass439.99
IUPAC Name[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)c1c(OC(=O)C(F)(F)F)cccc1OC(=O)C(F)(F)F
InChIInChI=1S/C14H5F9O6/c1-5(27-9(24)12(15,16)17)8-6(28-10(25)13(18,19)20)3-2-4-7(8)29-11(26)14(21,22)23/h2-4H,1H2
InChIKeyGFUPHIAUKMLRBW-UHFFFAOYSA-N
XLogP3.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.17
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[1-(2,2,3,3,3-pentafluoropropanoyloxy)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710806
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
(3-amino-2-methylsulfanylphenyl) 2,2,2-trifluoroacetate
CID 139688338
methyl 8-(2,2,2-trifluoroacetyl)oxyquinoline-2-carboxylate
CID 22730740
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
CID 2752900
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
[2-methyl-3-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710793
(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate
CID 140563087
[3-carbamoyl-2-(2-methoxyphenyl)phenyl] 2,2,2-trifluoroacetate
CID 143233935
[2,3-bis(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91710602

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate (CID 91694735) is [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)c1c(OC(=O)C(F)(F)F)cccc1OC(=O)C(F)(F)F.
What is the InChIKey of [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is GFUPHIAUKMLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F9O6/c1-5(27-9(24)12(15,16)17)8-6(28-10(25)13(18,19)20)3-2-4-7(8)29-11(26)14(21,22)23/h2-4H,1H2.
What are the key properties of [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate?
[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 440.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91694735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).