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

C27H37F5O3 — CID 20656713

IUPAC2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C3CCC(c4ccc(OC(F)(F)C(F)F)c(F)c4)CC3)OC2)CC1
InChIInChI=1S/C27H37F5O3/c1-2-3-17-4-6-19(7-5-17)22-15-33-25(34-16-22)20-10-8-18(9-11-20)21-12-13-24(23(28)14-21)35-27(31,32)26(29)30/h12-14,17-20,22,25-26H,2-11,15-16H2,1H3
InChIKeyJINSIMTXLUBSHU-UHFFFAOYSA-N
MW504.58 g/mol
LogP7.93
Rot. Bonds8

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

2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 20656713) has the molecular formula C27H37F5O3 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID20656713
Molecular FormulaC27H37F5O3
Molecular Weight504.58 g/mol
Exact Mass504.27
IUPAC Name2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(C3CCC(c4ccc(OC(F)(F)C(F)F)c(F)c4)CC3)OC2)CC1
InChIInChI=1S/C27H37F5O3/c1-2-3-17-4-6-19(7-5-17)22-15-33-25(34-16-22)20-10-8-18(9-11-20)21-12-13-24(23(28)14-21)35-27(31,32)26(29)30/h12-14,17-20,22,25-26H,2-11,15-16H2,1H3
InChIKeyJINSIMTXLUBSHU-UHFFFAOYSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
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-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

2-[4-[3-fluoro-4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656717
2-fluoro-1-(1,1,2,2,3,3-hexafluoropropoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 22080061
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20656726
2-[4-[4-[[4-(2,2-difluoroethoxy)-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 20656775
2,4-difluoro-1-(1,1,2,2-tetrafluoroethoxy)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 162134609
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
CID 22080156
2-fluoro-4-(3-propylcyclopentyl)-1-(trifluoromethoxy)benzene
CID 58555462
5-(4-butylcyclohexyl)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 20656876
2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 22080309
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045467
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane (CID 20656713) is 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2COC(C3CCC(c4ccc(OC(F)(F)C(F)F)c(F)c4)CC3)OC2)CC1.
What is the InChIKey of 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is JINSIMTXLUBSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F5O3/c1-2-3-17-4-6-19(7-5-17)22-15-33-25(34-16-22)20-10-8-18(9-11-20)21-12-13-24(23(28)14-21)35-27(31,32)26(29)30/h12-14,17-20,22,25-26H,2-11,15-16H2,1H3.
What are the key properties of 2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
2-[4-[3-fluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 504.58 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-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20656713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).