3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate

C19H18F4O2Se — CID 164627763

IUPAC3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCC[Se]C(F)(F)F)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H18F4O2Se/c1-13(18(24)25-10-5-11-26-19(21,22)23)15-8-9-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyZFUBHIRVAMGYKZ-UHFFFAOYSA-N
MW433.30 g/mol
LogP5.17
Rot. Bonds7

About 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate

3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 164627763) has the molecular formula C19H18F4O2Se and a molecular weight of 433.30 g/mol. Its IUPAC name is 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID164627763
Molecular FormulaC19H18F4O2Se
Molecular Weight433.30 g/mol
Exact Mass434.04
IUPAC Name3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCCC[Se]C(F)(F)F)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H18F4O2Se/c1-13(18(24)25-10-5-11-26-19(21,22)23)15-8-9-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyZFUBHIRVAMGYKZ-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate 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-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 164627763) is 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCCC[Se]C(F)(F)F)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is ZFUBHIRVAMGYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O2Se/c1-13(18(24)25-10-5-11-26-19(21,22)23)15-8-9-16(17(20)12-15)14-6-3-2-4-7-14/h2-4,6-9,12-13H,5,10-11H2,1H3.
What are the key properties of 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate?
3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 433.30 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylselanyl)propyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 164627763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).