(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate

C17H15F3O3 — CID 599426

IUPAC(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
SMILESCC(C)Oc1ccccc1OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3/c1-11(2)22-14-5-3-4-6-15(14)23-16(21)12-7-9-13(10-8-12)17(18,19)20/h3-11H,1-2H3
InChIKeyCRTORZXSWPTKHA-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.71
Rot. Bonds4

About (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate

(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate (PubChem CID 599426) has the molecular formula C17H15F3O3 and a molecular weight of 324.30 g/mol. Its IUPAC name is (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
PubChem CID599426
Molecular FormulaC17H15F3O3
Molecular Weight324.30 g/mol
Exact Mass324.10
IUPAC Name(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
SMILESCC(C)Oc1ccccc1OC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O3/c1-11(2)22-14-5-3-4-6-15(14)23-16(21)12-7-9-13(10-8-12)17(18,19)20/h3-11H,1-2H3
InChIKeyCRTORZXSWPTKHA-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

(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate
CID 91726267
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
1-phenyl-2-[4-(trifluoromethyl)phenoxy]propan-1-one
CID 60624061
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
CID 91726269
amino 4-(trifluoromethyl)benzoate
CID 23201930
[5-bromo-2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl] benzoate
CID 86576946
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate (CID 599426) is (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate is CC(C)Oc1ccccc1OC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate?
The InChIKey is CRTORZXSWPTKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3/c1-11(2)22-14-5-3-4-6-15(14)23-16(21)12-7-9-13(10-8-12)17(18,19)20/h3-11H,1-2H3.
What are the key properties of (2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate?
(2-propan-2-yloxyphenyl) 4-(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) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 599426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).