tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate

C16H19F3O4 — CID 57301381

IUPACtert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O4/c1-15(2,3)23-14(21)10-22-12-7-4-11(5-8-12)6-9-13(20)16(17,18)19/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeySNQLKIOXWUDKJZ-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate

tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate (PubChem CID 57301381) has the molecular formula C16H19F3O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
PubChem CID57301381
Molecular FormulaC16H19F3O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Nametert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H19F3O4/c1-15(2,3)23-14(21)10-22-12-7-4-11(5-8-12)6-9-13(20)16(17,18)19/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeySNQLKIOXWUDKJZ-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
CID 172606367
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-oxobut-1-enyl)phenoxy]acetate
CID 57277064
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate (CID 57301381) is tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate?
The InChIKey is SNQLKIOXWUDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O4/c1-15(2,3)23-14(21)10-22-12-7-4-11(5-8-12)6-9-13(20)16(17,18)19/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate?
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate has a molecular weight of 332.32 g/mol, XLogP of 3.47, 6 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-oxobutyl)phenoxy]acetate is sourced from PubChem (CID 57301381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).