(3,5-dichlorophenyl) 2,2,2-trifluoroacetate

C8H3Cl2F3O2 — CID 91695317

IUPAC(3,5-dichlorophenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H3Cl2F3O2/c9-4-1-5(10)3-6(2-4)15-7(14)8(11,12)13/h1-3H
InChIKeyJAEYFRGCFZVNRY-UHFFFAOYSA-N
MW259.01 g/mol
LogP3.46
Rot. Bonds1

About (3,5-dichlorophenyl) 2,2,2-trifluoroacetate

(3,5-dichlorophenyl) 2,2,2-trifluoroacetate (PubChem CID 91695317) has the molecular formula C8H3Cl2F3O2 and a molecular weight of 259.01 g/mol. Its IUPAC name is (3,5-dichlorophenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3,5-dichlorophenyl) 2,2,2-trifluoroacetate
PubChem CID91695317
Molecular FormulaC8H3Cl2F3O2
Molecular Weight259.01 g/mol
Exact Mass257.95
IUPAC Name(3,5-dichlorophenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C8H3Cl2F3O2/c9-4-1-5(10)3-6(2-4)15-7(14)8(11,12)13/h1-3H
InChIKeyJAEYFRGCFZVNRY-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.01
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3,5-dichlorophenyl) 2,2,2-trifluoroacetate 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 (3,5-dichlorophenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3,5-dichlorophenyl) 2,2,2-trifluoroacetate (CID 91695317) is (3,5-dichlorophenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3,5-dichlorophenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3,5-dichlorophenyl) 2,2,2-trifluoroacetate is O=C(Oc1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of (3,5-dichlorophenyl) 2,2,2-trifluoroacetate?
The InChIKey is JAEYFRGCFZVNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2F3O2/c9-4-1-5(10)3-6(2-4)15-7(14)8(11,12)13/h1-3H.
What are the key properties of (3,5-dichlorophenyl) 2,2,2-trifluoroacetate?
(3,5-dichlorophenyl) 2,2,2-trifluoroacetate has a molecular weight of 259.01 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 91695317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).