[3-(trifluoromethyl)phenyl] acetate

C9H7F3O2 — CID 2778206

IUPAC[3-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2/c1-6(13)14-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3
InChIKeyCBAIJJMMUDSHOD-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.63
Rot. Bonds1

About [3-(trifluoromethyl)phenyl] acetate

[3-(trifluoromethyl)phenyl] acetate (PubChem CID 2778206) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] acetate
PubChem CID2778206
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name[3-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H7F3O2/c1-6(13)14-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3
InChIKeyCBAIJJMMUDSHOD-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [3-(trifluoromethyl)phenyl] acetate (CID 2778206) is [3-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] acetate is CC(=O)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] acetate?
The InChIKey is CBAIJJMMUDSHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-6(13)14-8-4-2-3-7(5-8)9(10,11)12/h2-5H,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl] acetate?
[3-(trifluoromethyl)phenyl] acetate has a molecular weight of 204.15 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 2778206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).