2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate

C14H15F3O5 — CID 90374951

IUPAC2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5/c1-9(2)12(18)20-7-8-21-13(19)22-11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,7-8H2,1-2H3
InChIKeyRQGAIBHZOZHMHE-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate

2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate (PubChem CID 90374951) has the molecular formula C14H15F3O5 and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate
PubChem CID90374951
Molecular FormulaC14H15F3O5
Molecular Weight320.26 g/mol
Exact Mass320.09
IUPAC Name2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O5/c1-9(2)12(18)20-7-8-21-13(19)22-11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,7-8H2,1-2H3
InChIKeyRQGAIBHZOZHMHE-UHFFFAOYSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate?
The IUPAC name of 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate (CID 90374951) is 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate is CC(C)C(=O)OCCOC(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate?
The InChIKey is RQGAIBHZOZHMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5/c1-9(2)12(18)20-7-8-21-13(19)22-11-5-3-10(4-6-11)14(15,16)17/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate?
2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate has a molecular weight of 320.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenoxy]carbonyloxyethyl 2-methylpropanoate is sourced from PubChem (CID 90374951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).