2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane

C15H19F3O2 — CID 18344120

IUPAC2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C(F)(F)Cc2cccc(F)c2)OC1
InChIInChI=1S/C15H19F3O2/c1-2-4-12-9-19-14(20-10-12)15(17,18)8-11-5-3-6-13(16)7-11/h3,5-7,12,14H,2,4,8-10H2,1H3
InChIKeyNINLBGHKNBQXBL-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.79
Rot. Bonds5

About 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane

2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane (PubChem CID 18344120) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane
PubChem CID18344120
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C(F)(F)Cc2cccc(F)c2)OC1
InChIInChI=1S/C15H19F3O2/c1-2-4-12-9-19-14(20-10-12)15(17,18)8-11-5-3-6-13(16)7-11/h3,5-7,12,14H,2,4,8-10H2,1H3
InChIKeyNINLBGHKNBQXBL-UHFFFAOYSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane (CID 18344120) is 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane is CCCC1COC(C(F)(F)Cc2cccc(F)c2)OC1.
What is the InChIKey of 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane?
The InChIKey is NINLBGHKNBQXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-2-4-12-9-19-14(20-10-12)15(17,18)8-11-5-3-6-13(16)7-11/h3,5-7,12,14H,2,4,8-10H2,1H3.
What are the key properties of 2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane?
2-[1,1-difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane has a molecular weight of 288.31 g/mol, XLogP of 3.79, 5 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-fluorophenyl)ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 18344120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).