[3,5-bis(trifluoromethyl)phenyl] acetate

C10H6F6O2 — CID 22461760

IUPAC[3,5-bis(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2/c1-5(17)18-8-3-6(9(11,12)13)2-7(4-8)10(14,15)16/h2-4H,1H3
InChIKeyRXODXUXEPLXBIC-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.65
Rot. Bonds1

About [3,5-bis(trifluoromethyl)phenyl] acetate

[3,5-bis(trifluoromethyl)phenyl] acetate (PubChem CID 22461760) has the molecular formula C10H6F6O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl] acetate
PubChem CID22461760
Molecular FormulaC10H6F6O2
Molecular Weight272.14 g/mol
Exact Mass272.03
IUPAC Name[3,5-bis(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H6F6O2/c1-5(17)18-8-3-6(9(11,12)13)2-7(4-8)10(14,15)16/h2-4H,1H3
InChIKeyRXODXUXEPLXBIC-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.65
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 [3,5-bis(trifluoromethyl)phenyl] acetate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl] acetate (CID 22461760) is [3,5-bis(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl] acetate is CC(=O)Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl] acetate?
The InChIKey is RXODXUXEPLXBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2/c1-5(17)18-8-3-6(9(11,12)13)2-7(4-8)10(14,15)16/h2-4H,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl] acetate?
[3,5-bis(trifluoromethyl)phenyl] acetate has a molecular weight of 272.14 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 22461760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).