2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane

C15H19BrF2O2 — CID 18961528

IUPAC2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(Br)c(F)c2)OC1
InChIInChI=1S/C15H19BrF2O2/c1-2-3-4-5-10-8-19-15(20-9-10)11-6-12(17)14(16)13(18)7-11/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyNTPMTQQBVNGLDZ-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.97
Rot. Bonds5

About 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane

2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane (PubChem CID 18961528) has the molecular formula C15H19BrF2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
PubChem CID18961528
Molecular FormulaC15H19BrF2O2
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(c2cc(F)c(Br)c(F)c2)OC1
InChIInChI=1S/C15H19BrF2O2/c1-2-3-4-5-10-8-19-15(20-9-10)11-6-12(17)14(16)13(18)7-11/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyNTPMTQQBVNGLDZ-UHFFFAOYSA-N
XLogP4.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.97
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_2', 'substructure': 'N/A'}

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Related Compounds

5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-[4-[3,5-difluoro-4-(fluoromethoxy)phenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 134222335
5-butyl-2-[4-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dioxan-5-yl]butyl]-1,3-dioxane
CID 22910611
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane
CID 54073720
2-[4-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]phenyl]-5-pentyl-1,3-dioxane
CID 118459119
2-[4-[[4-(difluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653885
2-[4-(4-chlorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54471568
2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 54040970
2-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-5-pentyl-1,3-dioxane
CID 20653938

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane?
The IUPAC name of 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane (CID 18961528) is 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane is CCCCCC1COC(c2cc(F)c(Br)c(F)c2)OC1.
What is the InChIKey of 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane?
The InChIKey is NTPMTQQBVNGLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O2/c1-2-3-4-5-10-8-19-15(20-9-10)11-6-12(17)14(16)13(18)7-11/h6-7,10,15H,2-5,8-9H2,1H3.
What are the key properties of 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane?
2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane has a molecular weight of 349.22 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-difluorophenyl)-5-pentyl-1,3-dioxane is sourced from PubChem (CID 18961528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).