[4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

C10H4F6O4 — CID 550596

IUPAC[4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(OC(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C10H4F6O4/c11-9(12,13)7(17)19-5-1-2-6(4-3-5)20-8(18)10(14,15)16/h1-4H
InChIKeyJNIQQHFSXLXIMY-UHFFFAOYSA-N
MW302.13 g/mol
LogP2.62
Rot. Bonds2

About [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

[4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 550596) has the molecular formula C10H4F6O4 and a molecular weight of 302.13 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
PubChem CID550596
Molecular FormulaC10H4F6O4
Molecular Weight302.13 g/mol
Exact Mass302.00
IUPAC Name[4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(OC(=O)C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C10H4F6O4/c11-9(12,13)7(17)19-5-1-2-6(4-3-5)20-8(18)10(14,15)16/h1-4H
InChIKeyJNIQQHFSXLXIMY-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (CID 550596) is [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(OC(=O)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The InChIKey is JNIQQHFSXLXIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F6O4/c11-9(12,13)7(17)19-5-1-2-6(4-3-5)20-8(18)10(14,15)16/h1-4H.
What are the key properties of [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
[4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 302.13 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 550596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).