(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate

C16H13F3O2 — CID 532425

IUPAC(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2/c1-10-7-11(2)9-12(8-10)21-15(20)13-5-3-4-6-14(13)16(17,18)19/h3-9H,1-2H3
InChIKeyOHUUJJZOHADYAG-UHFFFAOYSA-N
MW294.27 g/mol
LogP4.54
Rot. Bonds2

About (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate

(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate (PubChem CID 532425) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
PubChem CID532425
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
SMILESCc1cc(C)cc(OC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C16H13F3O2/c1-10-7-11(2)9-12(8-10)21-15(20)13-5-3-4-6-14(13)16(17,18)19/h3-9H,1-2H3
InChIKeyOHUUJJZOHADYAG-UHFFFAOYSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl) 2-(trifluoromethyl)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

[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
(3,5-dimethylphenyl) 2-fluorobenzoate
CID 532442
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
methyl 2-(trifluoromethyl)benzoate
CID 2775578
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
(3-methylphenyl) 2,5-bis(trifluoromethyl)benzoate
CID 91737832
2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
CID 7931113
2-O-(3,5-dimethylphenyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 6423485

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate?
The IUPAC name of (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate (CID 532425) is (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate?
The canonical SMILES for (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate is Cc1cc(C)cc(OC(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate?
The InChIKey is OHUUJJZOHADYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c1-10-7-11(2)9-12(8-10)21-15(20)13-5-3-4-6-14(13)16(17,18)19/h3-9H,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate?
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate has a molecular weight of 294.27 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 532425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).