4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane

C17H22F2O2 — CID 135013096

IUPAC4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane
SMILESCC(F)(F)c1ccc(CC2CCCC23OCCCO3)cc1
InChIInChI=1S/C17H22F2O2/c1-16(18,19)14-7-5-13(6-8-14)12-15-4-2-9-17(15)20-10-3-11-21-17/h5-8,15H,2-4,9-12H2,1H3
InChIKeyOIZRQRNEEXPDFL-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.27
Rot. Bonds3

About 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane

4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane (PubChem CID 135013096) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane
PubChem CID135013096
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane
SMILESCC(F)(F)c1ccc(CC2CCCC23OCCCO3)cc1
InChIInChI=1S/C17H22F2O2/c1-16(18,19)14-7-5-13(6-8-14)12-15-4-2-9-17(15)20-10-3-11-21-17/h5-8,15H,2-4,9-12H2,1H3
InChIKeyOIZRQRNEEXPDFL-UHFFFAOYSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,6-Trimethyl-2-(1-methyl-2-(4-(1-methylethyl)phenyl)ethyl)-1,3-dioxane
CID 11971365
4-[3,3-Difluoro-2-(4-methylphenyl)propyl]oxane
CID 176437805
2-Methyl-2-(2-phenylethyl)-1,3-dioxane
CID 11229518
2-[2-[4-(2-Fluoro-4-pentylphenyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 13548205
2-[trans-4-(3,4-Difluorophenyl)cyclohexyl]-5-butyl-1,3-dioxane
CID 15095219
5-Ethyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane
CID 15095220
2-[4-(4-Fluorophenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 15095221
2-[4-(3,4-Difluorophenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 15114006
5-Butyl-2-[4-(4-fluorophenyl)cyclohexyl]-1,3-dioxane
CID 15114009
2-[1,1-Difluoro-2-(3,4,5-trifluorophenyl)ethyl]-5-pentyl-1,3-dioxane
CID 18344117
2-[1,1-Difluoro-2-(3-fluorophenyl)ethyl]-5-propyl-1,3-dioxane
CID 18344120
2-[2-[4-(3,5-Difluoro-4-methylphenyl)cyclohexyl]-1,1-difluoroethyl]-5-propyl-1,3-dioxane
CID 18344126

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane?
The IUPAC name of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane (CID 135013096) is 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane.
What is the SMILES notation for 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane?
The canonical SMILES for 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane is CC(F)(F)c1ccc(CC2CCCC23OCCCO3)cc1.
What is the InChIKey of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane?
The InChIKey is OIZRQRNEEXPDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-16(18,19)14-7-5-13(6-8-14)12-15-4-2-9-17(15)20-10-3-11-21-17/h5-8,15H,2-4,9-12H2,1H3.
What are the key properties of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane?
4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane has a molecular weight of 296.36 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-6,10-dioxaspiro[4.5]decane is sourced from PubChem (CID 135013096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).