4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane

C11H10F12O2 — CID 163778860

IUPAC4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCC(C(F)(F)C(C)(F)F)C1(F)OC(C(F)(F)F)(C(F)(F)F)OC1(C)F
InChIInChI=1S/C11H10F12O2/c1-4(7(15,16)5(2,12)13)8(17)6(3,14)24-9(25-8,10(18,19)20)11(21,22)23/h4H,1-3H3
InChIKeyMMVYXTKJKRXBQM-UHFFFAOYSA-N
MW402.18 g/mol
LogP5.13
Rot. Bonds3

About 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane

4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane (PubChem CID 163778860) has the molecular formula C11H10F12O2 and a molecular weight of 402.18 g/mol. Its IUPAC name is 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
PubChem CID163778860
Molecular FormulaC11H10F12O2
Molecular Weight402.18 g/mol
Exact Mass402.05
IUPAC Name4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane
SMILESCC(C(F)(F)C(C)(F)F)C1(F)OC(C(F)(F)F)(C(F)(F)F)OC1(C)F
InChIInChI=1S/C11H10F12O2/c1-4(7(15,16)5(2,12)13)8(17)6(3,14)24-9(25-8,10(18,19)20)11(21,22)23/h4H,1-3H3
InChIKeyMMVYXTKJKRXBQM-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.18
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The IUPAC name of 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane (CID 163778860) is 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane.
What is the SMILES notation for 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The canonical SMILES for 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane is CC(C(F)(F)C(C)(F)F)C1(F)OC(C(F)(F)F)(C(F)(F)F)OC1(C)F.
What is the InChIKey of 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
The InChIKey is MMVYXTKJKRXBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F12O2/c1-4(7(15,16)5(2,12)13)8(17)6(3,14)24-9(25-8,10(18,19)20)11(21,22)23/h4H,1-3H3.
What are the key properties of 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane?
4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane has a molecular weight of 402.18 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-4-methyl-5-(3,3,4,4-tetrafluoropentan-2-yl)-2,2-bis(trifluoromethyl)-1,3-dioxolane is sourced from PubChem (CID 163778860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).