4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane

C16H19F3O3 — CID 70810874

IUPAC4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(CCc3cc(F)c(F)c(F)c3)(OC1)OC2
InChIInChI=1S/C16H19F3O3/c1-2-4-15-8-20-16(21-9-15,22-10-15)5-3-11-6-12(17)14(19)13(18)7-11/h6-7H,2-5,8-10H2,1H3
InChIKeyQZDZRWKDGJQSCF-UHFFFAOYSA-N
MW316.32 g/mol
LogP3.55
Rot. Bonds5

About 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane

4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 70810874) has the molecular formula C16H19F3O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID70810874
Molecular FormulaC16H19F3O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC12COC(CCc3cc(F)c(F)c(F)c3)(OC1)OC2
InChIInChI=1S/C16H19F3O3/c1-2-4-15-8-20-16(21-9-15,22-10-15)5-3-11-6-12(17)14(19)13(18)7-11/h6-7H,2-5,8-10H2,1H3
InChIKeyQZDZRWKDGJQSCF-UHFFFAOYSA-N
XLogP3.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810857
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
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-5-methyl-5-propyl-1,3-dioxan-2-ol
CID 126725287
4-propyl-1-[4-(3,4,5-trifluorophenyl)phenyl]-2,6-dioxabicyclo[2.2.2]octane
CID 118634225
4-propyl-1-[4-[(3,4,5-trifluorophenoxy)methoxymethyl]phenyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 126725292
5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
CID 67923341
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
(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
N-methyl-2-(3,4,5-trifluorophenyl)ethanamine
CID 64866186
1-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluorophenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 118601487
5-(2-bromoethyl)-1,2,3-trifluorobenzene
CID 22913642
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane (CID 70810874) is 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane is CCCC12COC(CCc3cc(F)c(F)c(F)c3)(OC1)OC2.
What is the InChIKey of 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is QZDZRWKDGJQSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3/c1-2-4-15-8-20-16(21-9-15,22-10-15)5-3-11-6-12(17)14(19)13(18)7-11/h6-7H,2-5,8-10H2,1H3.
What are the key properties of 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane?
4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 316.32 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 70810874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).