tert-butyl 2-(2,4,5-trifluorophenoxy)acetate

C12H13F3O3 — CID 91623166

IUPACtert-butyl 2-(2,4,5-trifluorophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3O3/c1-12(2,3)18-11(16)6-17-10-5-8(14)7(13)4-9(10)15/h4-5H,6H2,1-3H3
InChIKeyNUURYBFRJGSNEX-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 2-(2,4,5-trifluorophenoxy)acetate

tert-butyl 2-(2,4,5-trifluorophenoxy)acetate (PubChem CID 91623166) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is tert-butyl 2-(2,4,5-trifluorophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4,5-trifluorophenoxy)acetate
PubChem CID91623166
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nametert-butyl 2-(2,4,5-trifluorophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3O3/c1-12(2,3)18-11(16)6-17-10-5-8(14)7(13)4-9(10)15/h4-5H,6H2,1-3H3
InChIKeyNUURYBFRJGSNEX-UHFFFAOYSA-N
XLogP2.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] butanoate
CID 91331019
tert-butyl 2-[4-(2-ethoxy-2-oxoethoxy)-3-fluoroanilino]acetate
CID 69220601
tert-butyl 2-(3-fluoro-5-hydroxyphenoxy)acetate
CID 70843236
tert-butyl 2-[4-chloro-2-(hydroxymethyl)phenoxy]acetate
CID 86631069
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
tert-butyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 67072235
(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate
CID 174820218
tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-(4-ethyl-2-iodophenoxy)acetate
CID 86005684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4,5-trifluorophenoxy)acetate?
The IUPAC name of tert-butyl 2-(2,4,5-trifluorophenoxy)acetate (CID 91623166) is tert-butyl 2-(2,4,5-trifluorophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2,4,5-trifluorophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2,4,5-trifluorophenoxy)acetate is CC(C)(C)OC(=O)COc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl 2-(2,4,5-trifluorophenoxy)acetate?
The InChIKey is NUURYBFRJGSNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-12(2,3)18-11(16)6-17-10-5-8(14)7(13)4-9(10)15/h4-5H,6H2,1-3H3.
What are the key properties of tert-butyl 2-(2,4,5-trifluorophenoxy)acetate?
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate has a molecular weight of 262.23 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4,5-trifluorophenoxy)acetate is sourced from PubChem (CID 91623166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).