2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane

C19H23F5O3 — CID 21057409

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C19H23F5O3/c1-2-11-9-25-18(26-10-11)12-3-5-13(6-4-12)19(23,24)27-14-7-15(20)17(22)16(21)8-14/h7-8,11-13,18H,2-6,9-10H2,1H3
InChIKeyCQPIZARIKDQLNR-UHFFFAOYSA-N
MW394.38 g/mol
LogP5.28
Rot. Bonds5

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane (PubChem CID 21057409) has the molecular formula C19H23F5O3 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane
PubChem CID21057409
Molecular FormulaC19H23F5O3
Molecular Weight394.38 g/mol
Exact Mass394.16
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane
SMILESCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C19H23F5O3/c1-2-11-9-25-18(26-10-11)12-3-5-13(6-4-12)19(23,24)27-14-7-15(20)17(22)16(21)8-14/h7-8,11-13,18H,2-6,9-10H2,1H3
InChIKeyCQPIZARIKDQLNR-UHFFFAOYSA-N
XLogP5.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 55.28
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]cyclohexyl]-5-ethyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane (CID 21057409) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane is CCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane?
The InChIKey is CQPIZARIKDQLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F5O3/c1-2-11-9-25-18(26-10-11)12-3-5-13(6-4-12)19(23,24)27-14-7-15(20)17(22)16(21)8-14/h7-8,11-13,18H,2-6,9-10H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-ethyl-1,3-dioxane has a molecular weight of 394.38 g/mol, XLogP of 5.28, 5 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]cyclohexyl]-5-ethyl-1,3-dioxane is sourced from PubChem (CID 21057409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).