[3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate

C13H8F6O6 — CID 91749149

IUPAC[3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-3-2-4-7(5-6)24-10(21)12(14,15)16/h2-5,8H,1H3
InChIKeyHUTNUVOTJSFESA-UHFFFAOYSA-N
MW374.19 g/mol
LogP2.47
Rot. Bonds4

About [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate

[3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91749149) has the molecular formula C13H8F6O6 and a molecular weight of 374.19 g/mol. Its IUPAC name is [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91749149
Molecular FormulaC13H8F6O6
Molecular Weight374.19 g/mol
Exact Mass374.02
IUPAC Name[3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(=O)C(OC(=O)C(F)(F)F)c1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-3-2-4-7(5-6)24-10(21)12(14,15)16/h2-5,8H,1H3
InChIKeyHUTNUVOTJSFESA-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 14391760
CID 14391760
CID 4315987
CID 4315987
CID 887006
CID 887006
CID 45273139
CID 45273139
CID 89441
CID 89441
CID 296017
CID 296017
CID 45268011
CID 45268011
CID 519609
CID 519609
CID 2758863
CID 2758863
CID 57399206
CID 57399206
CID 12531888
CID 12531888
CID 12531889
CID 12531889

Frequently Asked Questions

What is the IUPAC name of [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate (CID 91749149) is [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is COC(=O)C(OC(=O)C(F)(F)F)c1cccc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is HUTNUVOTJSFESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O6/c1-23-9(20)8(25-11(22)13(17,18)19)6-3-2-4-7(5-6)24-10(21)12(14,15)16/h2-5,8H,1H3.
What are the key properties of [3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate?
[3-[2-methoxy-2-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 374.19 g/mol, XLogP of 2.47, 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-oxo-1-(2,2,2-trifluoroacetyl)oxyethyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91749149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).