[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate

C16H8F6O4 — CID 91744272

IUPAC[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H8F6O4/c17-15(18,19)13(23)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14(24)16(20,21)22/h1-8H
InChIKeyXJWDNTUYVSGTMO-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.29
Rot. Bonds3

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

[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 91744272) has the molecular formula C16H8F6O4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate
PubChem CID91744272
Molecular FormulaC16H8F6O4
Molecular Weight378.22 g/mol
Exact Mass378.03
IUPAC Name[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C16H8F6O4/c17-15(18,19)13(23)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14(24)16(20,21)22/h1-8H
InChIKeyXJWDNTUYVSGTMO-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.29
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 [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate (CID 91744272) is [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1ccc(-c2ccc(OC(=O)C(F)(F)F)cc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is XJWDNTUYVSGTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O4/c17-15(18,19)13(23)25-11-5-1-9(2-6-11)10-3-7-12(8-4-10)26-14(24)16(20,21)22/h1-8H.
What are the key properties of [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate?
[4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 378.22 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91744272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).