[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

C12H8F6O4 — CID 2752900

IUPAC[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)c(C)cc1OC(=O)C(F)(F)F
InChIInChI=1S/C12H8F6O4/c1-5-3-8(22-10(20)12(16,17)18)6(2)4-7(5)21-9(19)11(13,14)15/h3-4H,1-2H3
InChIKeyRSZWJRJXFBGCIV-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.24
Rot. Bonds2

About [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 2752900) has the molecular formula C12H8F6O4 and a molecular weight of 330.18 g/mol. Its IUPAC name is [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
PubChem CID2752900
Molecular FormulaC12H8F6O4
Molecular Weight330.18 g/mol
Exact Mass330.03
IUPAC Name[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESCc1cc(OC(=O)C(F)(F)F)c(C)cc1OC(=O)C(F)(F)F
InChIInChI=1S/C12H8F6O4/c1-5-3-8(22-10(20)12(16,17)18)6(2)4-7(5)21-9(19)11(13,14)15/h3-4H,1-2H3
InChIKeyRSZWJRJXFBGCIV-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.24
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 [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (CID 2752900) is [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is Cc1cc(OC(=O)C(F)(F)F)c(C)cc1OC(=O)C(F)(F)F.
What is the InChIKey of [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The InChIKey is RSZWJRJXFBGCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O4/c1-5-3-8(22-10(20)12(16,17)18)6(2)4-7(5)21-9(19)11(13,14)15/h3-4H,1-2H3.
What are the key properties of [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
[2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 330.18 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dimethyl-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 2752900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).