4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane

C21H21F3O2 — CID 118634225

IUPAC4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C21H21F3O2/c1-2-7-20-8-9-21(25-12-20,26-13-20)16-5-3-14(4-6-16)15-10-17(22)19(24)18(23)11-15/h3-6,10-11H,2,7-9,12-13H2,1H3
InChIKeyYBJDXKWYVSJPOE-UHFFFAOYSA-N
MW362.39 g/mol
LogP5.55
Rot. Bonds4

About 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane

4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118634225) has the molecular formula C21H21F3O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
PubChem CID118634225
Molecular FormulaC21H21F3O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2
InChIInChI=1S/C21H21F3O2/c1-2-7-20-8-9-21(25-12-20,26-13-20)16-5-3-14(4-6-16)15-10-17(22)19(24)18(23)11-15/h3-6,10-11H,2,7-9,12-13H2,1H3
InChIKeyYBJDXKWYVSJPOE-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.39
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethenoxy-3,5-difluorophenyl)phenyl]-4-ethyl-2,6-dioxabicyclo[2.2.2]octane
CID 118634209
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]benzoate
CID 88990811
1-(4-bromophenyl)-4-ethyl-2,6-dioxabicyclo[2.2.2]octane;4-ethyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane;palladium;(3,4,5-trifluorophenyl)boronic acid;tetrakis(triphenylphosphane)
CID 159945373
4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810874
1,2,3-trifluoro-5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]benzene
CID 154500578
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725233
1-[4-(3,5-difluoro-4-octan-2-yloxyphenyl)phenyl]-4-propylbicyclo[2.2.2]octane
CID 20816614
4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 126725292
1-[4-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810720
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
CID 126725203
1,2,3-trifluoro-5-(4-fluorophenyl)benzene
CID 12982677

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane (CID 118634225) is 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane is CCCC12CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)(OC1)OC2.
What is the InChIKey of 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is YBJDXKWYVSJPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O2/c1-2-7-20-8-9-21(25-12-20,26-13-20)16-5-3-14(4-6-16)15-10-17(22)19(24)18(23)11-15/h3-6,10-11H,2,7-9,12-13H2,1H3.
What are the key properties of 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane?
4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 362.39 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118634225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).