tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate

C14H16F4O3 — CID 118560205

IUPACtert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C14H16F4O3/c1-13(2,3)21-12(19)6-9-4-5-10(15)7-11(9)20-8-14(16,17)18/h4-5,7H,6,8H2,1-3H3
InChIKeyRTOVXGFDXJRVHK-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate

tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate (PubChem CID 118560205) has the molecular formula C14H16F4O3 and a molecular weight of 308.27 g/mol. Its IUPAC name is tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
PubChem CID118560205
Molecular FormulaC14H16F4O3
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Nametert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C14H16F4O3/c1-13(2,3)21-12(19)6-9-4-5-10(15)7-11(9)20-8-14(16,17)18/h4-5,7H,6,8H2,1-3H3
InChIKeyRTOVXGFDXJRVHK-UHFFFAOYSA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 176515254
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ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
CID 118647237
tert-butyl 2-[(2-amino-4-fluorophenyl)methylsulfonyl]acetate
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tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
N-(2,6-dimethylphenyl)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 18288908
N-(5-fluoro-2-methylphenyl)-2-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate (CID 118560205) is tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(F)cc1OCC(F)(F)F.
What is the InChIKey of tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate?
The InChIKey is RTOVXGFDXJRVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O3/c1-13(2,3)21-12(19)6-9-4-5-10(15)7-11(9)20-8-14(16,17)18/h4-5,7H,6,8H2,1-3H3.
What are the key properties of tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate?
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate has a molecular weight of 308.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate is sourced from PubChem (CID 118560205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).