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

C17H20F14O2 — CID 122597237

IUPAC2-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
SMILESCCC(C)(C)C(F)(F)C1(C(C)(C)C)OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C17H20F14O2/c1-7-9(5,6)10(18,19)15(8(2,3)4)32-14(26,17(30,31)33-15)12(22,23)11(20,21)13(24,25)16(27,28)29/h7H2,1-6H3
InChIKeyLKPLYBKQQDCPDU-UHFFFAOYSA-N
MW522.32 g/mol
LogP7.57
Rot. Bonds6

About 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

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 (PubChem CID 122597237) has the molecular formula C17H20F14O2 and a molecular weight of 522.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID122597237
Molecular FormulaC17H20F14O2
Molecular Weight522.32 g/mol
Exact Mass522.12
IUPAC Name2-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
SMILESCCC(C)(C)C(F)(F)C1(C(C)(C)C)OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1
InChIInChI=1S/C17H20F14O2/c1-7-9(5,6)10(18,19)15(8(2,3)4)32-14(26,17(30,31)33-15)12(22,23)11(20,21)13(24,25)16(27,28)29/h7H2,1-6H3
InChIKeyLKPLYBKQQDCPDU-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.32
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
2-(1,1-Difluoro-2-methylpropyl)-2-(2-methylbutan-2-yl)-1,3-dioxolane
CID 71056986
2-Tert-butyl-2-(1,1-difluoro-2,2-dimethylpropyl)-4,4,5-trifluoro-5-(trifluoromethyl)-1,3-dioxolane
CID 88037601
4,5-Ditert-butyl-2-(difluoromethyl)-4,5-difluoro-2-(trifluoromethyl)-1,3-dioxolane
CID 88558595
2-Tert-butyl-2-(1,1-difluoro-2,2-dimethylpropyl)-4,5-difluoro-4,5-bis(trifluoromethyl)-1,3-dioxolane
CID 88871601
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
4,5-Difluoro-4-(2-methylbutan-2-yl)-5-(2-methylpentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
CID 89119657
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(F)(F)C1(C(C)(C)C)OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1.
What is the InChIKey of 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?
The InChIKey is LKPLYBKQQDCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F14O2/c1-7-9(5,6)10(18,19)15(8(2,3)4)32-14(26,17(30,31)33-15)12(22,23)11(20,21)13(24,25)16(27,28)29/h7H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 522.32 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122597237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).