[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate

C12H13F3O3 — CID 156765059

IUPAC[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C)(O)CC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8(16)18-10-6-4-3-5-9(10)11(2,17)7-12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyIVZCICWMKUXNAF-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.77
Rot. Bonds3

About [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate

[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate (PubChem CID 156765059) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
PubChem CID156765059
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C)(O)CC(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-8(16)18-10-6-4-3-5-9(10)11(2,17)7-12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyIVZCICWMKUXNAF-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
2-(2-ethoxyphenyl)-4,4,4-trifluorobutan-2-ol
CID 156763137
[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
CID 122589207
3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 140866918
4,4,4-trifluoro-2-(2-iodophenyl)butan-2-ol
CID 156763954
CID 123184057
CID 123184057
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 158153918
4,4,4-trifluoro-2-phenylbutan-2-ol
CID 102471164
[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate
CID 162347349
[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 135057575
triphenylen-1-yl acetate
CID 87276472

Frequently Asked Questions

What is the IUPAC name of [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate?
The IUPAC name of [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate (CID 156765059) is [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate is CC(=O)Oc1ccccc1C(C)(O)CC(F)(F)F.
What is the InChIKey of [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate?
The InChIKey is IVZCICWMKUXNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-8(16)18-10-6-4-3-5-9(10)11(2,17)7-12(13,14)15/h3-6,17H,7H2,1-2H3.
What are the key properties of [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate?
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate has a molecular weight of 262.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate is sourced from PubChem (CID 156765059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).