(2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate

C17H15F3O3 — CID 530853

IUPAC(2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate
SMILESCC(C)Oc1ccccc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3O3/c1-11(2)22-14-8-3-4-9-15(14)23-16(21)12-6-5-7-13(10-12)17(18,19)20/h3-11H,1-2H3
InChIKeyCYSZZKZKHCEUOS-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.71
Rot. Bonds4

About (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate

(2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate (PubChem CID 530853) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate
PubChem CID530853
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name(2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate
SMILESCC(C)Oc1ccccc1OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3O3/c1-11(2)22-14-8-3-4-9-15(14)23-16(21)12-6-5-7-13(10-12)17(18,19)20/h3-11H,1-2H3
InChIKeyCYSZZKZKHCEUOS-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.71
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

Eugenyl benzoate
CID 62362
Phenyl benzoate
CID 7169
2-Methoxyphenyl benzeneacetate
CID 61331
2-Methoxyphenyl benzoate
CID 68272
Phenol, 2,6-dimethoxy-, 1-benzoate
CID 270567
2-(3-Oxoprop-1-en-1-yl)phenyl benzoate
CID 10467367
2-Methoxyphenyl alpha-methyl-4-(2-methylpropyl)benzeneacetate
CID 4464271
Guacetisal
CID 68749
2,6-Dimethylphenyl benzoate
CID 222433
8-methoxy-3-phenyl-2H-chromen-2-one
CID 2195449
4-((2-Methoxyphenoxy)methyl)benzoic acid
CID 585603
4-Formyl-2-methoxyphenyl benzoate
CID 4330388

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate (CID 530853) is (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate is CC(C)Oc1ccccc1OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate?
The InChIKey is CYSZZKZKHCEUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-11(2)22-14-8-3-4-9-15(14)23-16(21)12-6-5-7-13(10-12)17(18,19)20/h3-11H,1-2H3.
What are the key properties of (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate?
(2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate has a molecular weight of 324.30 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yloxyphenyl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 530853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).