1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane

C29H35F3O — CID 70191386

IUPAC1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
SMILESCCCCCC12CCC(c3ccc(-c4ccc(OCC=CC(F)(F)F)cc4)cc3)(CC1)CC2
InChIInChI=1S/C29H35F3O/c1-2-3-4-14-27-16-19-28(20-17-27,21-18-27)25-10-6-23(7-11-25)24-8-12-26(13-9-24)33-22-5-15-29(30,31)32/h5-13,15H,2-4,14,16-22H2,1H3
InChIKeyYOUUZXUBVJMHEZ-UHFFFAOYSA-N
MW456.59 g/mol
LogP9.02
Rot. Bonds9

About 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane

1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane (PubChem CID 70191386) has the molecular formula C29H35F3O and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
PubChem CID70191386
Molecular FormulaC29H35F3O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
SMILESCCCCCC12CCC(c3ccc(-c4ccc(OCC=CC(F)(F)F)cc4)cc3)(CC1)CC2
InChIInChI=1S/C29H35F3O/c1-2-3-4-14-27-16-19-28(20-17-27,21-18-27)25-10-6-23(7-11-25)24-8-12-26(13-9-24)33-22-5-15-29(30,31)32/h5-13,15H,2-4,14,16-22H2,1H3
InChIKeyYOUUZXUBVJMHEZ-UHFFFAOYSA-N
XLogP9.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane with MolForge

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Related Compounds

1-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]-4-pentylbicyclo[2.2.2]octane
CID 21257781
1-heptyl-4-[4-[4-[(E)-oct-2-enoxy]phenyl]phenyl]bicyclo[2.2.2]octane
CID 21257786
1-heptyl-4-(4-pent-2-enoxyphenyl)bicyclo[2.2.2]octane
CID 54045269
5-but-2-enoxy-2-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]pyrimidine
CID 70223910
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 54559106
1-(4-methylphenyl)-4-pentylbicyclo[2.2.2]octane
CID 86138928
[4-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]phenyl] hex-3-enoate
CID 54413113
5-pentyl-2-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]pyrimidine
CID 54493706
1-phenyl-4-[(E)-4,4,4-trifluorobut-2-enoxy]benzene
CID 122222314
1-nonyl-4-[2-[4-[(E)-4,4,4-trifluorobut-2-enoxy]phenyl]ethynyl]benzene
CID 139983619
4-(4-hexyl-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 12947945

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane (CID 70191386) is 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane is CCCCCC12CCC(c3ccc(-c4ccc(OCC=CC(F)(F)F)cc4)cc3)(CC1)CC2.
What is the InChIKey of 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
The InChIKey is YOUUZXUBVJMHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3O/c1-2-3-4-14-27-16-19-28(20-17-27,21-18-27)25-10-6-23(7-11-25)24-8-12-26(13-9-24)33-22-5-15-29(30,31)32/h5-13,15H,2-4,14,16-22H2,1H3.
What are the key properties of 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane has a molecular weight of 456.59 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 70191386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).