2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane

C12H6F18O — CID 23328478

IUPAC2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCO1
InChIInChI=1S/C12H6F18O/c13-5(14,7(17,18)9(21,22)11(25,26)27)4(2-1-3-31-4)6(15,16)8(19,20)10(23,24)12(28,29)30/h1-3H2
InChIKeyGFOYJRROQZDLPR-UHFFFAOYSA-N
MW508.14 g/mol
LogP6.47
Rot. Bonds6

About 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane

2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane (PubChem CID 23328478) has the molecular formula C12H6F18O and a molecular weight of 508.14 g/mol. Its IUPAC name is 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane.

Molecular Properties

Compound Name2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
PubChem CID23328478
Molecular FormulaC12H6F18O
Molecular Weight508.14 g/mol
Exact Mass508.01
IUPAC Name2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCO1
InChIInChI=1S/C12H6F18O/c13-5(14,7(17,18)9(21,22)11(25,26)27)4(2-1-3-31-4)6(15,16)8(19,20)10(23,24)12(28,29)30/h1-3H2
InChIKeyGFOYJRROQZDLPR-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.14
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane with MolForge

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Related Compounds

Ncfuemzhjcqqpd-uhfffaoysa-
CID 12672279
2-(1,1,1,2,3,4,4,4-Octafluorobutan-2-yl)oxolane
CID 13271513
2-(1,2,2,3,3,4,4,5-Octafluorocyclopentyl)oxolane
CID 13451002
2-(1,1,1,2,3,3,4,4,4-Nonafluorobutan-2-yl)oxolane
CID 21967075
3-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)oxolane
CID 53693161
2,2-Bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxolane
CID 85858648
2,2,3,3,4,4-Hexafluoro-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
CID 88776726
2,3-Difluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(trifluoromethyl)oxolane
CID 146536164
2-(1,1,2,2,3,3,3-Heptafluoropropyl)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
CID 175012727
2,2-Bis(1,1,2,2,3,3,3-heptafluoropropyl)oxolane
CID 175267791
2,2-Dibutyl-3,3,4,4,5,5-hexafluorooxolane
CID 175369146
2-Fluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
CID 176033644

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
The IUPAC name of 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane (CID 23328478) is 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane.
What is the SMILES notation for 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
The canonical SMILES for 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCCO1.
What is the InChIKey of 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
The InChIKey is GFOYJRROQZDLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F18O/c13-5(14,7(17,18)9(21,22)11(25,26)27)4(2-1-3-31-4)6(15,16)8(19,20)10(23,24)12(28,29)30/h1-3H2.
What are the key properties of 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane has a molecular weight of 508.14 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane is sourced from PubChem (CID 23328478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).