[2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate

C17H13F9O7 — CID 91699510

IUPAC[2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(OCc1ccccc1)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H13F9O7/c18-15(19,20)12(27)31-7-10(30-6-9-4-2-1-3-5-9)11(33-14(29)17(24,25)26)8-32-13(28)16(21,22)23/h1-5,10-11H,6-8H2
InChIKeyQVSPLHGYEGENNA-UHFFFAOYSA-N
MW500.27 g/mol
LogP3.26
Rot. Bonds9

About [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate

[2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate (PubChem CID 91699510) has the molecular formula C17H13F9O7 and a molecular weight of 500.27 g/mol. Its IUPAC name is [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate
PubChem CID91699510
Molecular FormulaC17H13F9O7
Molecular Weight500.27 g/mol
Exact Mass500.05
IUPAC Name[2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate
SMILESO=C(OCC(OCc1ccccc1)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H13F9O7/c18-15(19,20)12(27)31-7-10(30-6-9-4-2-1-3-5-9)11(33-14(29)17(24,25)26)8-32-13(28)16(21,22)23/h1-5,10-11H,6-8H2
InChIKeyQVSPLHGYEGENNA-UHFFFAOYSA-N
XLogP3.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.27
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
1-Phenylpropyl acetate
CID 101134
1,2-Ethanediol, 1-phenyl-, 1,2-diacetate
CID 95008
Benzenemethanol, alpha-ethenyl-, 1-acetate
CID 111277
1,3-Propanediol, 1-phenyl-, 1,3-diacetate
CID 97745
1,2-Propanediol, 3-benzyloxy-1,2-diacetyl-
CID 114563
Methyl 2-(benzyloxy)propanoate
CID 561764
Benzyl 2-bromo-2,2-difluoroacetate
CID 10378165
[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] acetate
CID 162676300
Benzyl 2,2,2-trifluoroacetate
CID 561775
4-Methylbenzyl alcohol, trifluoroacetate
CID 13975081

Frequently Asked Questions

What is the IUPAC name of [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate (CID 91699510) is [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate is O=C(OCC(OCc1ccccc1)C(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
The InChIKey is QVSPLHGYEGENNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F9O7/c18-15(19,20)12(27)31-7-10(30-6-9-4-2-1-3-5-9)11(33-14(29)17(24,25)26)8-32-13(28)16(21,22)23/h1-5,10-11H,6-8H2.
What are the key properties of [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate?
[2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate has a molecular weight of 500.27 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenylmethoxy-3,4-bis[(2,2,2-trifluoroacetyl)oxy]butyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91699510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).