4-n-Butyl-1-[4-(3-methoxyprop-1-ynyl)phenyl]-3-trifluoromethyl-2,6,7-trioxabicyclo[2,2,2]octane

HCID 15021990

Basic information

Standard SMILES
CCCCC12COC(c3ccc(C#CCOC)cc3)(OC1)OC2C(F)(F)F
InChIKey
HMRRDNSKFZUYSV-UHFFFAOYSA-N
Molecular formula
C20H23F3O4
Average molar mass
384.4 g/mol

Names & identifiers

Preferred name
4-n-Butyl-1-[4-(3-methoxyprop-1-ynyl)phenyl]-3-trifluoromethyl-2,6,7-trioxabicyclo[2,2,2]octane
IUPAC
4-butyl-1-[4-(3-methoxyprop-1-ynyl)phenyl]-3-(trifluoromethyl)-2,6,7-trioxabicyclo[2.2.2]octane

Names & synonyms

4-n-Butyl-1-[4-(3-methoxyprop-1-ynyl)phenyl]-3-trifluoromethyl-2,6,7-trioxabicyclo[2,2,2]octaneSCHEMBL93999954-n-Butyl-1-[4-(3-methoxyprop-1ynyl)phenyl]-3-trifluoromethyl-2,6,7-trioxabicyclo[2,2,2]octane

Database identifiers

PubChem CID
15021990

Properties

Computed structural properties

XLogP
4.2
Topological polar surface area
36.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
7
Rotatable bonds
6
Heavy atoms
27

Related reactions

5 records

Compound notes

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