[3-(trifluoromethyl)phenyl] benzoate

C14H9F3O2 — CID 14974404

IUPAC[3-(trifluoromethyl)phenyl] benzoate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C14H9F3O2/c15-14(16,17)11-7-4-8-12(9-11)19-13(18)10-5-2-1-3-6-10/h1-9H
InChIKeyOLFDJXZNDLQAOQ-UHFFFAOYSA-N
MW266.22 g/mol
LogP3.92
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] benzoate

[3-(trifluoromethyl)phenyl] benzoate (PubChem CID 14974404) has the molecular formula C14H9F3O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] benzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] benzoate
PubChem CID14974404
Molecular FormulaC14H9F3O2
Molecular Weight266.22 g/mol
Exact Mass266.06
IUPAC Name[3-(trifluoromethyl)phenyl] benzoate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C14H9F3O2/c15-14(16,17)11-7-4-8-12(9-11)19-13(18)10-5-2-1-3-6-10/h1-9H
InChIKeyOLFDJXZNDLQAOQ-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Phenoxybenzaldehyde
CID 38284
Eugenyl benzoate
CID 62362
Triflusal
CID 9458
Phenyl benzoate
CID 7169
p-CRESYL PHENYLACETATE
CID 60997
4-Fluoro-3-phenoxybenzoic acid
CID 157032
p-Cresol benzoate
CID 11962
p-Hydroxyphenyl benzoate
CID 75549
2-Naphthyl benzoate
CID 66734
3-Tolyl phenylacetate
CID 67146
Ethanone, 1-(3-phenoxyphenyl)-
CID 36249

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] benzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] benzoate (CID 14974404) is [3-(trifluoromethyl)phenyl] benzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] benzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] benzoate is O=C(Oc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] benzoate?
The InChIKey is OLFDJXZNDLQAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O2/c15-14(16,17)11-7-4-8-12(9-11)19-13(18)10-5-2-1-3-6-10/h1-9H.
What are the key properties of [3-(trifluoromethyl)phenyl] benzoate?
[3-(trifluoromethyl)phenyl] benzoate has a molecular weight of 266.22 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] benzoate is sourced from PubChem (CID 14974404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).