2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane

C17H21F5O2 — CID 18344117

IUPAC2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C(F)(F)Cc2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C17H21F5O2/c1-2-3-4-5-11-9-23-16(24-10-11)17(21,22)8-12-6-13(18)15(20)14(19)7-12/h6-7,11,16H,2-5,8-10H2,1H3
InChIKeyVPYWDZVJVRICBY-UHFFFAOYSA-N
MW352.34 g/mol
LogP4.85
Rot. Bonds7

About 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane

2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane (PubChem CID 18344117) has the molecular formula C17H21F5O2 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane.

Molecular Properties

Compound Name2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane
PubChem CID18344117
Molecular FormulaC17H21F5O2
Molecular Weight352.34 g/mol
Exact Mass352.15
IUPAC Name2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane
SMILESCCCCCC1COC(C(F)(F)Cc2cc(F)c(F)c(F)c2)OC1
InChIInChI=1S/C17H21F5O2/c1-2-3-4-5-11-9-23-16(24-10-11)17(21,22)8-12-6-13(18)15(20)14(19)7-12/h6-7,11,16H,2-5,8-10H2,1H3
InChIKeyVPYWDZVJVRICBY-UHFFFAOYSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 54.85
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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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane?
The IUPAC name of 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane (CID 18344117) is 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane.
What is the SMILES notation for 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane?
The canonical SMILES for 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane is CCCCCC1COC(C(F)(F)Cc2cc(F)c(F)c(F)c2)OC1.
What is the InChIKey of 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane?
The InChIKey is VPYWDZVJVRICBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O2/c1-2-3-4-5-11-9-23-16(24-10-11)17(21,22)8-12-6-13(18)15(20)14(19)7-12/h6-7,11,16H,2-5,8-10H2,1H3.
What are the key properties of 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane?
2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane has a molecular weight of 352.34 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane is sourced from PubChem (CID 18344117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).