4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

C13H20F6O2 — CID 550141

IUPAC4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1CCCC
InChIInChI=1S/C13H20F6O2/c1-3-5-7-9-10(8-6-4-2)21-11(20-9,12(14,15)16)13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyCKOYCHJHHDBKFI-UHFFFAOYSA-N
MW322.29 g/mol
LogP4.97
Rot. Bonds6

About 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane

4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 550141) has the molecular formula C13H20F6O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID550141
Molecular FormulaC13H20F6O2
Molecular Weight322.29 g/mol
Exact Mass322.14
IUPAC Name4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1CCCC
InChIInChI=1S/C13H20F6O2/c1-3-5-7-9-10(8-6-4-2)21-11(20-9,12(14,15)16)13(17,18)19/h9-10H,3-8H2,1-2H3
InChIKeyCKOYCHJHHDBKFI-UHFFFAOYSA-N
XLogP4.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane with MolForge

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Related Compounds

2-Nonanone propyleneglycol acetal
CID 246089
1,3-Dioxolane, 2-hexyl-2,4,5-trimethyl-
CID 21532
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)-2,2-dimethyl-1,3-dioxolane
CID 11971316
4-[2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl]-2,2-dimethyl-1,3-dioxolane
CID 11971317
1,3-Dioxolane, 4-ethyl-5-octyl-2,2-bis(trifluoromethyl)-, trans-
CID 91694992
4-Hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
2-Hexyl-2,4-dimethyl-1,3-dioxolane
CID 95400
cis-4-Pentyl-5-propyl-2,2-bis(trifluoro methyl)-1,3-dioxolane
CID 101834213
3,3-Di-isopropoxyperfluoro-2-methyloxolane
CID 129762070
(4R,5S)-4-butyl-2,2-diethyl-5-methyl-1,3-dioxolane
CID 134883022
Dipentyldioxolane
CID 13640413
2,2-Dimethyl-4-octyl-1,3-dioxolane
CID 14991090

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane (CID 550141) is 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is CCCCC1OC(C(F)(F)F)(C(F)(F)F)OC1CCCC.
What is the InChIKey of 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is CKOYCHJHHDBKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F6O2/c1-3-5-7-9-10(8-6-4-2)21-11(20-9,12(14,15)16)13(17,18)19/h9-10H,3-8H2,1-2H3.
What are the key properties of 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane?
4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 322.29 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-2,2-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 550141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).