[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate

C12H11F3O3 — CID 172606367

IUPAC[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-8(16)18-10-5-2-9(3-6-10)4-7-11(17)12(13,14)15/h2-3,5-6H,4,7H2,1H3
InChIKeyODLCUFRXFYSSRS-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.68
Rot. Bonds4

About [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate

[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate (PubChem CID 172606367) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
PubChem CID172606367
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Name[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CCC(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-8(16)18-10-5-2-9(3-6-10)4-7-11(17)12(13,14)15/h2-3,5-6H,4,7H2,1H3
InChIKeyODLCUFRXFYSSRS-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.68
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

1,1,1-trifluoro-4-[4-(3-methylbut-2-en-2-yloxy)phenyl]butan-2-one
CID 71056612
4-(4-ethoxyphenyl)-1,1,1-trifluorobutan-2-one
CID 59202399
[4-(3,4-dioxobutyl)phenyl] acetate
CID 171063043
1,1,1-trifluoro-4-[4-(3-hydroxypropoxy)phenyl]butan-2-one
CID 22949849
[4-(3,5,5,5-tetrafluoro-3-methylpentyl)phenyl] acetate
CID 154715003
4-[4-(2-bromoethoxy)phenyl]-1,1,1-trifluorobutan-2-one
CID 18319108
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
1,1,1-trifluoro-4-(4-iodophenyl)butan-2-one
CID 117047036
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
methyl 3-[4-(2,2,2-trifluoroacetyl)oxyphenyl]propanoate
CID 91749157
3-oxo-4-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]butanoic acid
CID 70149800

Frequently Asked Questions

What is the IUPAC name of [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate?
The IUPAC name of [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate (CID 172606367) is [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate.
What is the SMILES notation for [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate?
The canonical SMILES for [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate is CC(=O)Oc1ccc(CCC(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate?
The InChIKey is ODLCUFRXFYSSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-8(16)18-10-5-2-9(3-6-10)4-7-11(17)12(13,14)15/h2-3,5-6H,4,7H2,1H3.
What are the key properties of [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate?
[4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate has a molecular weight of 260.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,4,4-trifluoro-3-oxobutyl)phenyl] acetate is sourced from PubChem (CID 172606367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).