[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate

C13H15F3O3 — CID 118039984

IUPAC[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-9(4-2)12(17)18-10-7-5-6-8-11(10)19-13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeyUZYGBQFPDVFIJL-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.93
Rot. Bonds5

About [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate

[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate (PubChem CID 118039984) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
PubChem CID118039984
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H15F3O3/c1-3-9(4-2)12(17)18-10-7-5-6-8-11(10)19-13(14,15)16/h5-9H,3-4H2,1-2H3
InChIKeyUZYGBQFPDVFIJL-UHFFFAOYSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.93
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-(2-ethylbutanoyloxy)phenyl] 2-ethylbutanoate
CID 118108382
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
[2-(trifluoromethoxy)phenyl] 2-methylidenebutanoate
CID 118040117
[2-(2-ethylbutanoyloxy)phenyl] octanoate
CID 90025587
2-[2-amino-3-(trifluoromethoxy)phenyl]butanoic acid
CID 106988052
methyl 2-[2-amino-3-(trifluoromethoxy)phenyl]butanoate
CID 106987838
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
3-(aminomethyl)-1-[2-(trifluoromethoxy)phenyl]pentan-1-one
CID 116596193
methyl 2-amino-4-[2-(trifluoromethoxy)phenyl]hexanoate
CID 174512723
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate?
The IUPAC name of [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate (CID 118039984) is [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate?
The canonical SMILES for [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate is CCC(CC)C(=O)Oc1ccccc1OC(F)(F)F.
What is the InChIKey of [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate?
The InChIKey is UZYGBQFPDVFIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-9(4-2)12(17)18-10-7-5-6-8-11(10)19-13(14,15)16/h5-9H,3-4H2,1-2H3.
What are the key properties of [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate?
[2-(trifluoromethoxy)phenyl] 2-ethylbutanoate has a molecular weight of 276.25 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl] 2-ethylbutanoate is sourced from PubChem (CID 118039984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).