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

C17H8F6O5 — CID 91703647

IUPAC[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)C(F)(F)F)cc1OC(=O)C(F)(F)F
InChIInChI=1S/C17H8F6O5/c18-16(19,20)14(25)27-10-6-7-11(13(24)9-4-2-1-3-5-9)12(8-10)28-15(26)17(21,22)23/h1-8H
InChIKeyKSUTVLNLILHQRQ-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.85
Rot. Bonds4

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

[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 91703647) has the molecular formula C17H8F6O5 and a molecular weight of 406.23 g/mol. Its IUPAC name is [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
PubChem CID91703647
Molecular FormulaC17H8F6O5
Molecular Weight406.23 g/mol
Exact Mass406.03
IUPAC Name[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate
SMILESO=C(c1ccccc1)c1ccc(OC(=O)C(F)(F)F)cc1OC(=O)C(F)(F)F
InChIInChI=1S/C17H8F6O5/c18-16(19,20)14(25)27-10-6-7-11(13(24)9-4-2-1-3-5-9)12(8-10)28-15(26)17(21,22)23/h1-8H
InChIKeyKSUTVLNLILHQRQ-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,4-bis(prop-1-en-2-yloxy)phenyl]-phenylmethanone
CID 22935826
[4-benzoyl-3-(diethylcarbamoyloxy)phenyl] N,N-diethylcarbamate
CID 163320636
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
4-benzoyl-3-(4-carboxyphenoxy)benzoic acid
CID 70204414
[4-fluoro-2-(trifluoromethoxy)phenyl]-phenylmethanone
CID 70476597
[2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-phenylmethanone
CID 91744472
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
(4-bromo-3-methylphenyl) 2,2,2-trifluoroacetate
CID 118797027
phenyl-[2-(2,2,2-trifluoroethoxy)-4-(2,2,2-trifluoroethyl)phenyl]methanone
CID 150620542
[2,4-bis(prop-2-ynoxy)phenyl]-phenylmethanone
CID 154134222
(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164

Frequently Asked Questions

What is the IUPAC name of [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate (CID 91703647) is [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is O=C(c1ccccc1)c1ccc(OC(=O)C(F)(F)F)cc1OC(=O)C(F)(F)F.
What is the InChIKey of [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
The InChIKey is KSUTVLNLILHQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6O5/c18-16(19,20)14(25)27-10-6-7-11(13(24)9-4-2-1-3-5-9)12(8-10)28-15(26)17(21,22)23/h1-8H.
What are the key properties of [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate?
[4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 406.23 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzoyl-3-(2,2,2-trifluoroacetyl)oxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91703647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).