3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate

C17H23F3O2Se — CID 164626048

IUPAC3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCC[Se]C(F)(F)F)cc1
InChIInChI=1S/C17H23F3O2Se/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(21)22-9-4-10-23-17(18,19)20/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyDNQCOVNZVWFKOV-UHFFFAOYSA-N
MW395.32 g/mol
LogP4.56
Rot. Bonds8

About 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate

3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 164626048) has the molecular formula C17H23F3O2Se and a molecular weight of 395.32 g/mol. Its IUPAC name is 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID164626048
Molecular FormulaC17H23F3O2Se
Molecular Weight395.32 g/mol
Exact Mass396.08
IUPAC Name3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCC[Se]C(F)(F)F)cc1
InChIInChI=1S/C17H23F3O2Se/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(21)22-9-4-10-23-17(18,19)20/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyDNQCOVNZVWFKOV-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 164626048) is 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)OCCC[Se]C(F)(F)F)cc1.
What is the InChIKey of 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is DNQCOVNZVWFKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2Se/c1-12(2)11-14-5-7-15(8-6-14)13(3)16(21)22-9-4-10-23-17(18,19)20/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate?
3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 395.32 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 164626048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).