[3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

C13H8F6O6 — CID 91750691

IUPAC[3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Cc1cc(OC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H8F6O6/c1-23-9(20)5-6-4-7(24-10(21)12(14,15)16)2-3-8(6)25-11(22)13(17,18)19/h2-4H,5H2,1H3
InChIKeySCQAPRSNBPFUHP-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.34
Rot. Bonds4

About [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate

[3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 91750691) has the molecular formula C13H8F6O6 and a molecular weight of 374.19 g/mol. Its IUPAC name is [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
PubChem CID91750691
Molecular FormulaC13H8F6O6
Molecular Weight374.19 g/mol
Exact Mass374.02
IUPAC Name[3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)Cc1cc(OC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F
InChIInChI=1S/C13H8F6O6/c1-23-9(20)5-6-4-7(24-10(21)12(14,15)16)2-3-8(6)25-11(22)13(17,18)19/h2-4H,5H2,1H3
InChIKeySCQAPRSNBPFUHP-UHFFFAOYSA-N
XLogP2.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (CID 91750691) is [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is COC(=O)Cc1cc(OC(=O)C(F)(F)F)ccc1OC(=O)C(F)(F)F.
What is the InChIKey of [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The InChIKey is SCQAPRSNBPFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O6/c1-23-9(20)5-6-4-7(24-10(21)12(14,15)16)2-3-8(6)25-11(22)13(17,18)19/h2-4H,5H2,1H3.
What are the key properties of [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
[3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 374.19 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-2-oxoethyl)-4-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91750691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).