4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane

C16H24F8O2 — CID 89119657

IUPAC4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCC(C)(C)C1(F)OC(C(F)(F)F)(C(F)(F)F)OC1(F)C(C)(C)CC
InChIInChI=1S/C16H24F8O2/c1-7-9-11(5,6)13(18)12(17,10(3,4)8-2)25-14(26-13,15(19,20)21)16(22,23)24/h7-9H2,1-6H3
InChIKeyKXHZZKACHKOURW-UHFFFAOYSA-N
MW400.35 g/mol
LogP6.45
Rot. Bonds5

About 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane

4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 89119657) has the molecular formula C16H24F8O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID89119657
Molecular FormulaC16H24F8O2
Molecular Weight400.35 g/mol
Exact Mass400.16
IUPAC Name4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCCCC(C)(C)C1(F)OC(C(F)(F)F)(C(F)(F)F)OC1(F)C(C)(C)CC
InChIInChI=1S/C16H24F8O2/c1-7-9-11(5,6)13(18)12(17,10(3,4)8-2)25-14(26-13,15(19,20)21)16(22,23)24/h7-9H2,1-6H3
InChIKeyKXHZZKACHKOURW-UHFFFAOYSA-N
XLogP6.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-Difluoro-2-methyl-4,5-bis(2-methylbutan-2-yl)-2-(trifluoromethyl)-1,3-dioxolane
CID 68222742
2-(1,1-Difluoro-2,2-dimethylbutyl)-2-ethyl-1,3-dioxolane
CID 71056909
4-Tert-butyl-4,5-difluoro-5-(2-methylbutan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
CID 88895495
4,5-Difluoro-4,5-bis(2-methylbutan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
CID 89072473
4-Tert-butyl-4,5-difluoro-2,2-dimethyl-5-(2-methylbutan-2-yl)-1,3-dioxolane
CID 89467915
4,5-Bis(1,1-difluoro-2,2-dimethylbutyl)-2,2,4,5-tetrafluoro-1,3-dioxolane
CID 89652565
4,5-Bis(1,1-difluoro-2,2-dimethylbutyl)-4,5-difluoro-2,2-bis(trifluoromethyl)-1,3-dioxolane
CID 89652569
2-Tert-butyl-2-(1,1-difluoro-2,2-dimethylbutyl)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane
CID 89652577
2-(Difluoromethyl)-4,5-difluoro-4-(2-methylpropyl)-5-propan-2-yl-2-(trifluoromethyl)-1,3-dioxolane
CID 90138983
4-(3,3-Dimethylbutyl)-2,2,4,5-tetrafluoro-5-methyl-1,3-dioxolane
CID 90798239
4,5-Difluoro-2,2-dimethyl-4,5-bis(2-methylbutan-2-yl)-1,3-dioxolane
CID 121285344
2-Tert-butyl-2-(1,1-difluoro-2,2-dimethylbutyl)-4,4,5-trifluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-dioxolane
CID 122597237

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane (CID 89119657) is 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane is CCCC(C)(C)C1(F)OC(C(F)(F)F)(C(F)(F)F)OC1(F)C(C)(C)CC.
What is the InChIKey of 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is KXHZZKACHKOURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F8O2/c1-7-9-11(5,6)13(18)12(17,10(3,4)8-2)25-14(26-13,15(19,20)21)16(22,23)24/h7-9H2,1-6H3.
What are the key properties of 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 400.35 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 89119657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).