5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane

C16H21F3O2 — CID 54073720

IUPAC5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(C)c(F)c2F)OC1
InChIInChI=1S/C16H21F3O2/c1-3-4-5-6-11-8-20-16(21-9-11)12-7-13(17)10(2)14(18)15(12)19/h7,11,16H,3-6,8-9H2,1-2H3
InChIKeyMIGISQKKNSCHDY-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.65
Rot. Bonds5

About 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane

5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane (PubChem CID 54073720) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane
PubChem CID54073720
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(C)c(F)c2F)OC1
InChIInChI=1S/C16H21F3O2/c1-3-4-5-6-11-8-20-16(21-9-11)12-7-13(17)10(2)14(18)15(12)19/h7,11,16H,3-6,8-9H2,1-2H3
InChIKeyMIGISQKKNSCHDY-UHFFFAOYSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
CID 54271131
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
CID 18961528
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane
CID 139627980
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
1,3,4-trifluoro-2-methyl-5-(4-propylcyclohexyl)benzene
CID 18635056
2-[4-[4-(2,3-difluoro-4-heptoxyphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734807
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
2-[2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]ethyl]-5-heptyl-1,3-dioxane
CID 160755905

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane?
The IUPAC name of 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane (CID 54073720) is 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane.
What is the SMILES notation for 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane?
The canonical SMILES for 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane is CCCCCC1COC(c2cc(F)c(C)c(F)c2F)OC1.
What is the InChIKey of 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane?
The InChIKey is MIGISQKKNSCHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-3-4-5-6-11-8-20-16(21-9-11)12-7-13(17)10(2)14(18)15(12)19/h7,11,16H,3-6,8-9H2,1-2H3.
What are the key properties of 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane?
5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane has a molecular weight of 302.34 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane is sourced from PubChem (CID 54073720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).