2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane

C26H27F7O3 — CID 20653934

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)CC1
InChIInChI=1S/C26H27F7O3/c1-2-3-14-4-6-15(7-5-14)17-12-34-25(35-13-17)16-8-19(27)23(20(28)9-16)26(32,33)36-18-10-21(29)24(31)22(30)11-18/h8-11,14-15,17,25H,2-7,12-13H2,1H3
InChIKeyFNRHWYUKFOBSQM-UHFFFAOYSA-N
MW520.49 g/mol
LogP7.78
Rot. Bonds7

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 20653934) has the molecular formula C26H27F7O3 and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID20653934
Molecular FormulaC26H27F7O3
Molecular Weight520.49 g/mol
Exact Mass520.18
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)CC1
InChIInChI=1S/C26H27F7O3/c1-2-3-14-4-6-15(7-5-14)17-12-34-25(35-13-17)16-8-19(27)23(20(28)9-16)26(32,33)36-18-10-21(29)24(31)22(30)11-18/h8-11,14-15,17,25H,2-7,12-13H2,1H3
InChIKeyFNRHWYUKFOBSQM-UHFFFAOYSA-N
XLogP7.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane (CID 20653934) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2COC(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)CC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is FNRHWYUKFOBSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7O3/c1-2-3-14-4-6-15(7-5-14)17-12-34-25(35-13-17)16-8-19(27)23(20(28)9-16)26(32,33)36-18-10-21(29)24(31)22(30)11-18/h8-11,14-15,17,25H,2-7,12-13H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 520.49 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20653934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).