5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane

C20H30F6O2 — CID 20743940

IUPAC5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(C1C)C(C(OCOCC1CCCCC1)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H30F6O2/c1-12-13(2)16-8-15(12)9-17(16)18(19(21,22)23,20(24,25)26)28-11-27-10-14-6-4-3-5-7-14/h12-17H,3-11H2,1-2H3
InChIKeyGKXATKVLGIBUBX-UHFFFAOYSA-N
MW416.45 g/mol
LogP6.35
Rot. Bonds6

About 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane

5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743940) has the molecular formula C20H30F6O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
PubChem CID20743940
Molecular FormulaC20H30F6O2
Molecular Weight416.45 g/mol
Exact Mass416.21
IUPAC Name5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(C1C)C(C(OCOCC1CCCCC1)(C(F)(F)F)C(F)(F)F)C2
InChIInChI=1S/C20H30F6O2/c1-12-13(2)16-8-15(12)9-17(16)18(19(21,22)23,20(24,25)26)28-11-27-10-14-6-4-3-5-7-14/h12-17H,3-11H2,1-2H3
InChIKeyGKXATKVLGIBUBX-UHFFFAOYSA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane (CID 20743940) is 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane is CC1C2CC(C1C)C(C(OCOCC1CCCCC1)(C(F)(F)F)C(F)(F)F)C2.
What is the InChIKey of 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is GKXATKVLGIBUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O2/c1-12-13(2)16-8-15(12)9-17(16)18(19(21,22)23,20(24,25)26)28-11-27-10-14-6-4-3-5-7-14/h12-17H,3-11H2,1-2H3.
What are the key properties of 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 416.45 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).