[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate

C21H12F4O3 — CID 7931113

IUPAC[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
SMILESO=C(c1ccc(F)cc1)c1ccc(OC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H12F4O3/c22-15-9-5-13(6-10-15)19(26)14-7-11-16(12-8-14)28-20(27)17-3-1-2-4-18(17)21(23,24)25/h1-12H
InChIKeyWMPFXKRFNMZSHQ-UHFFFAOYSA-N
MW388.32 g/mol
LogP5.29
Rot. Bonds4

About [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate

[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate (PubChem CID 7931113) has the molecular formula C21H12F4O3 and a molecular weight of 388.32 g/mol. Its IUPAC name is [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
PubChem CID7931113
Molecular FormulaC21H12F4O3
Molecular Weight388.32 g/mol
Exact Mass388.07
IUPAC Name[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
SMILESO=C(c1ccc(F)cc1)c1ccc(OC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H12F4O3/c22-15-9-5-13(6-10-15)19(26)14-7-11-16(12-8-14)28-20(27)17-3-1-2-4-18(17)21(23,24)25/h1-12H
InChIKeyWMPFXKRFNMZSHQ-UHFFFAOYSA-N
XLogP5.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.32
LogP ≤ 55.29
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-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
(4-phenoxyphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 163987169
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
[4-(4-fluorobenzoyl)phenyl] 2,5-dichlorobenzoate
CID 7934693
(4-methoxyphenyl) 5-fluoro-2-(trifluoromethyl)benzoate
CID 91730921
4-(2-fluorobenzoyl)oxybenzoic acid
CID 54854449
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate (CID 7931113) is [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate is O=C(c1ccc(F)cc1)c1ccc(OC(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate?
The InChIKey is WMPFXKRFNMZSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4O3/c22-15-9-5-13(6-10-15)19(26)14-7-11-16(12-8-14)28-20(27)17-3-1-2-4-18(17)21(23,24)25/h1-12H.
What are the key properties of [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate?
[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate has a molecular weight of 388.32 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 7931113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).