1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane

C27H33F3O — CID 54559106

IUPAC1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
SMILESCCCC12CCC(c3ccc(-c4ccc(OCCCC(F)(F)F)cc4)cc3)(CC1)CC2
InChIInChI=1S/C27H33F3O/c1-2-12-25-14-17-26(18-15-25,19-16-25)23-8-4-21(5-9-23)22-6-10-24(11-7-22)31-20-3-13-27(28,29)30/h4-11H,2-3,12-20H2,1H3
InChIKeyZPGSUINBIXZAMS-UHFFFAOYSA-N
MW430.55 g/mol
LogP8.47
Rot. Bonds8

About 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane

1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane (PubChem CID 54559106) has the molecular formula C27H33F3O and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
PubChem CID54559106
Molecular FormulaC27H33F3O
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane
SMILESCCCC12CCC(c3ccc(-c4ccc(OCCCC(F)(F)F)cc4)cc3)(CC1)CC2
InChIInChI=1S/C27H33F3O/c1-2-12-25-14-17-26(18-15-25,19-16-25)23-8-4-21(5-9-23)22-6-10-24(11-7-22)31-20-3-13-27(28,29)30/h4-11H,2-3,12-20H2,1H3
InChIKeyZPGSUINBIXZAMS-UHFFFAOYSA-N
XLogP8.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pentyl-4-[4-[4-(4,4,4-trifluorobut-2-enoxy)phenyl]phenyl]bicyclo[2.2.2]octane
CID 70191386
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308
1-(4-hex-3-enoxyphenyl)-4-pentylbicyclo[2.2.2]octane
CID 54323205
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
4-octyl-1-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]piperidine
CID 70190504
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
acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol
CID 71321564
2-octyl-5-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]-1,4-dioxane
CID 57261176
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323

Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane (CID 54559106) is 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane is CCCC12CCC(c3ccc(-c4ccc(OCCCC(F)(F)F)cc4)cc3)(CC1)CC2.
What is the InChIKey of 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
The InChIKey is ZPGSUINBIXZAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O/c1-2-12-25-14-17-26(18-15-25,19-16-25)23-8-4-21(5-9-23)22-6-10-24(11-7-22)31-20-3-13-27(28,29)30/h4-11H,2-3,12-20H2,1H3.
What are the key properties of 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane?
1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane has a molecular weight of 430.55 g/mol, XLogP of 8.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-[4-(4,4,4-trifluorobutoxy)phenyl]phenyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 54559106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).