[3-(trifluoromethoxy)phenyl] acetate

C9H7F3O3 — CID 20717735

IUPAC[3-(trifluoromethoxy)phenyl] acetate
SMILESCC(=O)Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c1-6(13)14-7-3-2-4-8(5-7)15-9(10,11)12/h2-5H,1H3
InChIKeyCIDZHECENMUTCO-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.51
Rot. Bonds2

About [3-(trifluoromethoxy)phenyl] acetate

[3-(trifluoromethoxy)phenyl] acetate (PubChem CID 20717735) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is [3-(trifluoromethoxy)phenyl] acetate.

Molecular Properties

Compound Name[3-(trifluoromethoxy)phenyl] acetate
PubChem CID20717735
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name[3-(trifluoromethoxy)phenyl] acetate
SMILESCC(=O)Oc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3/c1-6(13)14-7-3-2-4-8(5-7)15-9(10,11)12/h2-5H,1H3
InChIKeyCIDZHECENMUTCO-UHFFFAOYSA-N
XLogP2.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.51
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

[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
[4-(3-acetyloxyphenoxy)phenyl] acetate
CID 23459901
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate
CID 66511376
ethane;3-(trifluoromethoxy)phenol
CID 143201974
[3-(trifluoromethoxy)phenyl] methanesulfonate
CID 18424473
methyl 3-acetyloxybenzoate
CID 577969
[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
CID 146010600
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethoxy)phenyl] acetate?
The IUPAC name of [3-(trifluoromethoxy)phenyl] acetate (CID 20717735) is [3-(trifluoromethoxy)phenyl] acetate.
What is the SMILES notation for [3-(trifluoromethoxy)phenyl] acetate?
The canonical SMILES for [3-(trifluoromethoxy)phenyl] acetate is CC(=O)Oc1cccc(OC(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethoxy)phenyl] acetate?
The InChIKey is CIDZHECENMUTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-6(13)14-7-3-2-4-8(5-7)15-9(10,11)12/h2-5H,1H3.
What are the key properties of [3-(trifluoromethoxy)phenyl] acetate?
[3-(trifluoromethoxy)phenyl] acetate has a molecular weight of 220.15 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethoxy)phenyl] acetate is sourced from PubChem (CID 20717735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).