[3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate

C16H8F6O3 — CID 599431

IUPAC[3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate
SMILESO=C(OC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6O3/c17-15(18,19)11-5-1-3-9(7-11)13(23)25-14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8H
InChIKeyBYLMYFXAIMTZIC-UHFFFAOYSA-N
MW362.23 g/mol
LogP4.72
Rot. Bonds2

About [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate

[3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate (PubChem CID 599431) has the molecular formula C16H8F6O3 and a molecular weight of 362.23 g/mol. Its IUPAC name is [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate
PubChem CID599431
Molecular FormulaC16H8F6O3
Molecular Weight362.23 g/mol
Exact Mass362.04
IUPAC Name[3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate
SMILESO=C(OC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8F6O3/c17-15(18,19)11-5-1-3-9(7-11)13(23)25-14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8H
InChIKeyBYLMYFXAIMTZIC-UHFFFAOYSA-N
XLogP4.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate (CID 599431) is [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate is O=C(OC(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate?
The InChIKey is BYLMYFXAIMTZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6O3/c17-15(18,19)11-5-1-3-9(7-11)13(23)25-14(24)10-4-2-6-12(8-10)16(20,21)22/h1-8H.
What are the key properties of [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate?
[3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate has a molecular weight of 362.23 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)benzoyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 599431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).