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

C24H33F3O3 — CID 70810857

IUPAC4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(C3CCC(CCc4cc(F)c(F)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C24H33F3O3/c1-2-3-4-11-23-14-28-24(29-15-23,30-16-23)19-9-7-17(8-10-19)5-6-18-12-20(25)22(27)21(26)13-18/h12-13,17,19H,2-11,14-16H2,1H3
InChIKeyBTQOGQPJILWTLX-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.14
Rot. Bonds8

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

4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 70810857) has the molecular formula C24H33F3O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID70810857
Molecular FormulaC24H33F3O3
Molecular Weight426.52 g/mol
Exact Mass426.24
IUPAC Name4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(C3CCC(CCc4cc(F)c(F)c(F)c4)CC3)(OC1)OC2
InChIInChI=1S/C24H33F3O3/c1-2-3-4-11-23-14-28-24(29-15-23,30-16-23)19-9-7-17(8-10-19)5-6-18-12-20(25)22(27)21(26)13-18/h12-13,17,19H,2-11,14-16H2,1H3
InChIKeyBTQOGQPJILWTLX-UHFFFAOYSA-N
XLogP6.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1,2,3-trifluoro-5-[2-[4-(3-propylcyclopentyl)cyclohexyl]ethyl]benzene
CID 58555509
1-chloro-1-pentyl-4-[2-(3,4,5-trifluorophenyl)ethyl]silinane
CID 139789212
4-propyl-1-[2-(3,4,5-trifluorophenyl)ethyl]-2,6,7-trioxabicyclo[2.2.2]octane
CID 70810874
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 20653978
5-[2-[4-(5-cyclopentylpentyl)cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 22446764
5-[2-(1-cyclohexyl-4-hexylcyclohexyl)ethyl]-1,2,3-trifluorobenzene
CID 67923341
1,2,3-trifluoro-5-[2-[4-[(E)-hex-3-enyl]cyclohexyl]ethyl]benzene
CID 67589901
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate
CID 88990953
1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]cyclohexane-1-carbaldehyde
CID 54494816
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-1,2,3-trifluorobenzene
CID 67588710
1,2,3-trifluoro-5-[2-[4-(4-hept-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54493885

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane (CID 70810857) is 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane is CCCCCC12COC(C3CCC(CCc4cc(F)c(F)c(F)c4)CC3)(OC1)OC2.
What is the InChIKey of 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is BTQOGQPJILWTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3O3/c1-2-3-4-11-23-14-28-24(29-15-23,30-16-23)19-9-7-17(8-10-19)5-6-18-12-20(25)22(27)21(26)13-18/h12-13,17,19H,2-11,14-16H2,1H3.
What are the key properties of 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane?
4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 426.52 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-[4-[2-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 70810857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).