benzyl 4-(trifluoromethoxy)benzoate

C15H11F3O3 — CID 138483399

IUPACbenzyl 4-(trifluoromethoxy)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3O3/c16-15(17,18)21-13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNCRAPSJFWXFYBK-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.94
Rot. Bonds4

About benzyl 4-(trifluoromethoxy)benzoate

benzyl 4-(trifluoromethoxy)benzoate (PubChem CID 138483399) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is benzyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namebenzyl 4-(trifluoromethoxy)benzoate
PubChem CID138483399
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Namebenzyl 4-(trifluoromethoxy)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3O3/c16-15(17,18)21-13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyNCRAPSJFWXFYBK-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl 4-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[[4-(trifluoromethoxy)benzoyl]amino]acetate
CID 27898594
benzyl benzoate
CID 2345
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
benzyl 4-acetyloxybenzoate
CID 734064
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
benzyl 4-trimethylsilyloxybenzoate
CID 528810
benzyl 4-propan-2-yloxybenzoate
CID 70079883
benzyl 4-[[2,4,4,6,6-pentakis(4-phenylmethoxycarbonylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-trien-2-yl]oxy]benzoate
CID 132506763
(4-phenylmethoxycarbonylphenyl) 4-phenylbenzoate
CID 19181931

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(trifluoromethoxy)benzoate?
The IUPAC name of benzyl 4-(trifluoromethoxy)benzoate (CID 138483399) is benzyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for benzyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for benzyl 4-(trifluoromethoxy)benzoate is O=C(OCc1ccccc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of benzyl 4-(trifluoromethoxy)benzoate?
The InChIKey is NCRAPSJFWXFYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c16-15(17,18)21-13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 4-(trifluoromethoxy)benzoate?
benzyl 4-(trifluoromethoxy)benzoate has a molecular weight of 296.24 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 138483399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).