tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate

C16H17F3O4 — CID 57277064

IUPACtert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O4/c1-15(2,3)23-14(21)10-22-12-7-4-11(5-8-12)6-9-13(20)16(17,18)19/h4-9H,10H2,1-3H3
InChIKeyAQPIGSWIQZNMNX-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.55
Rot. Bonds5

About tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate

tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate (PubChem CID 57277064) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
PubChem CID57277064
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nametert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C=CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O4/c1-15(2,3)23-14(21)10-22-12-7-4-11(5-8-12)6-9-13(20)16(17,18)19/h4-9H,10H2,1-3H3
InChIKeyAQPIGSWIQZNMNX-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 57032546
tert-butyl 2-[4-[4-(4-hydroxyphenyl)buta-1,3-dienyl]phenoxy]acetate;tert-butyl 2-methylprop-2-enoate
CID 87584168
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
4-[4-[2-[1,1-bis(4-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobut-3-en-2-one
CID 70122792
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate (CID 57277064) is tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C=CC(=O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate?
The InChIKey is AQPIGSWIQZNMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-15(2,3)23-14(21)10-22-12-7-4-11(5-8-12)6-9-13(20)16(17,18)19/h4-9H,10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate?
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate has a molecular weight of 330.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate is sourced from PubChem (CID 57277064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).