1-(trifluoromethoxy)ethyl acetate

C5H7F3O3 — CID 87265757

IUPAC1-(trifluoromethoxy)ethyl acetate
SMILESCC(=O)OC(C)OC(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-3(9)10-4(2)11-5(6,7)8/h4H,1-2H3
InChIKeyLQVPWBMQAXUZGA-UHFFFAOYSA-N
MW172.10 g/mol
LogP1.43
Rot. Bonds2

About 1-(trifluoromethoxy)ethyl acetate

1-(trifluoromethoxy)ethyl acetate (PubChem CID 87265757) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is 1-(trifluoromethoxy)ethyl acetate.

Molecular Properties

Compound Name1-(trifluoromethoxy)ethyl acetate
PubChem CID87265757
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name1-(trifluoromethoxy)ethyl acetate
SMILESCC(=O)OC(C)OC(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-3(9)10-4(2)11-5(6,7)8/h4H,1-2H3
InChIKeyLQVPWBMQAXUZGA-UHFFFAOYSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(trifluoromethoxy)ethyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)ethyl acetate?
The IUPAC name of 1-(trifluoromethoxy)ethyl acetate (CID 87265757) is 1-(trifluoromethoxy)ethyl acetate.
What is the SMILES notation for 1-(trifluoromethoxy)ethyl acetate?
The canonical SMILES for 1-(trifluoromethoxy)ethyl acetate is CC(=O)OC(C)OC(F)(F)F.
What is the InChIKey of 1-(trifluoromethoxy)ethyl acetate?
The InChIKey is LQVPWBMQAXUZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-3(9)10-4(2)11-5(6,7)8/h4H,1-2H3.
What are the key properties of 1-(trifluoromethoxy)ethyl acetate?
1-(trifluoromethoxy)ethyl acetate has a molecular weight of 172.10 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)ethyl acetate is sourced from PubChem (CID 87265757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).