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

C22H29F5O3 — CID 21057411

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H29F5O3/c1-2-3-4-5-14-12-28-21(29-13-14)15-6-8-16(9-7-15)22(26,27)30-17-10-18(23)20(25)19(24)11-17/h10-11,14-16,21H,2-9,12-13H2,1H3
InChIKeyUYAQABLFCDGVRI-UHFFFAOYSA-N
MW436.46 g/mol
LogP6.45
Rot. Bonds8

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

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane (PubChem CID 21057411) has the molecular formula C22H29F5O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane
PubChem CID21057411
Molecular FormulaC22H29F5O3
Molecular Weight436.46 g/mol
Exact Mass436.20
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C22H29F5O3/c1-2-3-4-5-14-12-28-21(29-13-14)15-6-8-16(9-7-15)22(26,27)30-17-10-18(23)20(25)19(24)11-17/h10-11,14-16,21H,2-9,12-13H2,1H3
InChIKeyUYAQABLFCDGVRI-UHFFFAOYSA-N
XLogP6.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane (CID 21057411) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(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-pentyl-1,3-dioxane?
The InChIKey is UYAQABLFCDGVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5O3/c1-2-3-4-5-14-12-28-21(29-13-14)15-6-8-16(9-7-15)22(26,27)30-17-10-18(23)20(25)19(24)11-17/h10-11,14-16,21H,2-9,12-13H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyl-1,3-dioxane has a molecular weight of 436.46 g/mol, XLogP of 6.45, 8 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-pentyl-1,3-dioxane is sourced from PubChem (CID 21057411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).