5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane

C17H24F2O2 — CID 102508598

IUPAC5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane
SMILESCCCCOC1CC(Cc2ccc(F)c(F)c2)C(C)(C)O1
InChIInChI=1S/C17H24F2O2/c1-4-5-8-20-16-11-13(17(2,3)21-16)9-12-6-7-14(18)15(19)10-12/h6-7,10,13,16H,4-5,8-9,11H2,1-3H3
InChIKeyFWZGVHTUWWHMDN-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.47
Rot. Bonds6

About 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane

5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane (PubChem CID 102508598) has the molecular formula C17H24F2O2 and a molecular weight of 298.37 g/mol. Its IUPAC name is 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane
PubChem CID102508598
Molecular FormulaC17H24F2O2
Molecular Weight298.37 g/mol
Exact Mass298.17
IUPAC Name5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane
SMILESCCCCOC1CC(Cc2ccc(F)c(F)c2)C(C)(C)O1
InChIInChI=1S/C17H24F2O2/c1-4-5-8-20-16-11-13(17(2,3)21-16)9-12-6-7-14(18)15(19)10-12/h6-7,10,13,16H,4-5,8-9,11H2,1-3H3
InChIKeyFWZGVHTUWWHMDN-UHFFFAOYSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylpropanal propylene glycol acetal
CID 236687
Cyclamen aldehyde diethyl acetal
CID 23534
1,3-Dioxolane, 2-(1-methyl-2-(4-(1-methylethyl)phenyl)ethyl)-
CID 175216
1-(2,2-Diethoxyethyl)-4-fluorobenzene
CID 74453
1-(2,2-Diethoxyethyl)-3-fluorobenzene
CID 21866018
(2,2-Diethoxy-1-methylethyl)benzene
CID 85826
4-Methyl-2-(2-phenylpropyl)-1,3-dioxolane
CID 2828528
5-Methoxy-2,2-dimethyl-3-(2-phenylethyl)oxolan-3-ol
CID 10538648
2-Phenyl-1-cyclopropanecarboxaldehyde diethyl acetal
CID 5123729
fluoro-[(E)-2-fluoro-10-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)dec-1-enyl]-(4-methylphenyl)-lambda3-iodane
CID 11092589
2-(2,2-Difluoro-3-phenylcyclopropyl)-1,3-dioxolane
CID 11770148
(3R,3aS,7aR)-3-[(4-fluorophenyl)methyl]-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
CID 57522640

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane?
The IUPAC name of 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane (CID 102508598) is 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane is CCCCOC1CC(Cc2ccc(F)c(F)c2)C(C)(C)O1.
What is the InChIKey of 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane?
The InChIKey is FWZGVHTUWWHMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O2/c1-4-5-8-20-16-11-13(17(2,3)21-16)9-12-6-7-14(18)15(19)10-12/h6-7,10,13,16H,4-5,8-9,11H2,1-3H3.
What are the key properties of 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane?
5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane has a molecular weight of 298.37 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-3-[(3,4-difluorophenyl)methyl]-2,2-dimethyloxolane is sourced from PubChem (CID 102508598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).