(4-acetylphenyl) 4-(trifluoromethyl)benzoate

C16H11F3O3 — CID 71484812

IUPAC(4-acetylphenyl) 4-(trifluoromethyl)benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H11F3O3/c1-10(20)11-4-8-14(9-5-11)22-15(21)12-2-6-13(7-3-12)16(17,18)19/h2-9H,1H3
InChIKeyZDMQGALCYWFKKI-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.13
Rot. Bonds3

About (4-acetylphenyl) 4-(trifluoromethyl)benzoate

(4-acetylphenyl) 4-(trifluoromethyl)benzoate (PubChem CID 71484812) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is (4-acetylphenyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-(trifluoromethyl)benzoate
PubChem CID71484812
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name(4-acetylphenyl) 4-(trifluoromethyl)benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H11F3O3/c1-10(20)11-4-8-14(9-5-11)22-15(21)12-2-6-13(7-3-12)16(17,18)19/h2-9H,1H3
InChIKeyZDMQGALCYWFKKI-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-acetylphenyl) 4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 27873697
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate
CID 102250826
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102305246
(4-acetylphenyl) 3-acetylbenzoate
CID 58763507
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (4-acetylphenyl) 4-(trifluoromethyl)benzoate (CID 71484812) is (4-acetylphenyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-acetylphenyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (4-acetylphenyl) 4-(trifluoromethyl)benzoate is CC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 4-(trifluoromethyl)benzoate?
The InChIKey is ZDMQGALCYWFKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3/c1-10(20)11-4-8-14(9-5-11)22-15(21)12-2-6-13(7-3-12)16(17,18)19/h2-9H,1H3.
What are the key properties of (4-acetylphenyl) 4-(trifluoromethyl)benzoate?
(4-acetylphenyl) 4-(trifluoromethyl)benzoate has a molecular weight of 308.26 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 71484812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).