2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane

C27H30F6O3 — CID 20656717

IUPAC2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(-c4ccc(OC(F)(F)C(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H30F6O3/c1-2-3-16-14-34-25(35-15-16)18-6-4-17(5-7-18)19-8-10-21(22(28)12-19)20-9-11-24(23(29)13-20)36-27(32,33)26(30)31/h8-13,16-18,25-26H,2-7,14-15H2,1H3
InChIKeyOWPNSDSOHODTMI-UHFFFAOYSA-N
MW516.52 g/mol
LogP7.93
Rot. Bonds8

About 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane

2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane (PubChem CID 20656717) has the molecular formula C27H30F6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
PubChem CID20656717
Molecular FormulaC27H30F6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2CCC(c3ccc(-c4ccc(OC(F)(F)C(F)F)c(F)c4)c(F)c3)CC2)OC1
InChIInChI=1S/C27H30F6O3/c1-2-3-16-14-34-25(35-15-16)18-6-4-17(5-7-18)19-8-10-21(22(28)12-19)20-9-11-24(23(29)13-20)36-27(32,33)26(30)31/h8-13,16-18,25-26H,2-7,14-15H2,1H3
InChIKeyOWPNSDSOHODTMI-UHFFFAOYSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane 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

2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656713
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656739
5-butyl-2-[4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]cyclohexyl]-1,3-dioxane
CID 20656925
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866
2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656775
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-fluoro-1-(1,1,2,2,3,3-hexafluoropropoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 22080061
2-fluoro-1-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139656988
2-[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]cyclohexyl]-5-propyloxane
CID 140749869
2-[4-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]cyclohexyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 59329157
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylcyclohexyl)phenyl]benzene
CID 59328560
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane (CID 20656717) is 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane is CCCC1COC(C2CCC(c3ccc(-c4ccc(OC(F)(F)C(F)F)c(F)c4)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane?
The InChIKey is OWPNSDSOHODTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O3/c1-2-3-16-14-34-25(35-15-16)18-6-4-17(5-7-18)19-8-10-21(22(28)12-19)20-9-11-24(23(29)13-20)36-27(32,33)26(30)31/h8-13,16-18,25-26H,2-7,14-15H2,1H3.
What are the key properties of 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane?
2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane has a molecular weight of 516.52 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20656717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).