[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate

C12H11F3O4 — CID 101205485

IUPAC[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](OC(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O4/c1-7(16)18-10-5-3-9(4-6-10)11(12(13,14)15)19-8(2)17/h3-6,11H,1-2H3/t11-/m0/s1
InChIKeyZBESNARETZSLPY-NSHDSACASA-N
MW276.21 g/mol
LogP2.78
Rot. Bonds3

About [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate

[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate (PubChem CID 101205485) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
PubChem CID101205485
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](OC(C)=O)C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O4/c1-7(16)18-10-5-3-9(4-6-10)11(12(13,14)15)19-8(2)17/h3-6,11H,1-2H3/t11-/m0/s1
InChIKeyZBESNARETZSLPY-NSHDSACASA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
[(1R)-2,2,2-trifluoro-1-(1-oxidopyridin-1-ium-4-yl)ethyl] acetate
CID 129389511
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
CID 102527311
[4-(1,2,2-tribromoethyl)phenyl] acetate
CID 175423207
[4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenyl] acetate
CID 139697360
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623
(4-chlorophenyl) acetate
CID 13410
[4-[2-(4-acetyloxyphenyl)-1,1,1-trifluoropropan-2-yl]phenyl] acetate
CID 141290260

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate?
The IUPAC name of [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate (CID 101205485) is [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate.
What is the SMILES notation for [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate?
The canonical SMILES for [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate is CC(=O)Oc1ccc([C@H](OC(C)=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate?
The InChIKey is ZBESNARETZSLPY-NSHDSACASA-N. The full InChI is InChI=1S/C12H11F3O4/c1-7(16)18-10-5-3-9(4-6-10)11(12(13,14)15)19-8(2)17/h3-6,11H,1-2H3/t11-/m0/s1.
What are the key properties of [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate?
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate has a molecular weight of 276.21 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate is sourced from PubChem (CID 101205485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).