2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane

C20H32F6O2 — CID 91199207

IUPAC2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane
SMILESCC(C)C.FC(F)(F)C(CC1CC2CCC1C2)(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C16H22F6O2.C4H10/c17-15(18,19)14(16(20,21)22,24-13-3-1-2-6-23-13)9-12-8-10-4-5-11(12)7-10;1-4(2)3/h10-13H,1-9H2;4H,1-3H3
InChIKeyRSJOQHCWJVVIJM-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.88
Rot. Bonds4

About 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane

2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane (PubChem CID 91199207) has the molecular formula C20H32F6O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane
PubChem CID91199207
Molecular FormulaC20H32F6O2
Molecular Weight418.46 g/mol
Exact Mass418.23
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane
SMILESCC(C)C.FC(F)(F)C(CC1CC2CCC1C2)(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C16H22F6O2.C4H10/c17-15(18,19)14(16(20,21)22,24-13-3-1-2-6-23-13)9-12-8-10-4-5-11(12)7-10;1-4(2)3/h10-13H,1-9H2;4H,1-3H3
InChIKeyRSJOQHCWJVVIJM-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane (CID 91199207) is 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane is CC(C)C.FC(F)(F)C(CC1CC2CCC1C2)(OC1CCCCO1)C(F)(F)F.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane?
The InChIKey is RSJOQHCWJVVIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O2.C4H10/c17-15(18,19)14(16(20,21)22,24-13-3-1-2-6-23-13)9-12-8-10-4-5-11(12)7-10;1-4(2)3/h10-13H,1-9H2;4H,1-3H3.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane?
2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane has a molecular weight of 418.46 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyoxane;2-methylpropane is sourced from PubChem (CID 91199207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).