5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane

C22H36F6O2 — CID 20743880

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCCCCCCCCCOCOC(C1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H36F6O2/c1-4-5-6-7-8-9-10-11-29-14-30-20(21(23,24)25,22(26,27)28)19-13-17-12-18(19)16(3)15(17)2/h15-19H,4-14H2,1-3H3
InChIKeyAXAIYDMJZFFVNP-UHFFFAOYSA-N
MW446.52 g/mol
LogP7.52
Rot. Bonds12

About 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane

5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743880) has the molecular formula C22H36F6O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
PubChem CID20743880
Molecular FormulaC22H36F6O2
Molecular Weight446.52 g/mol
Exact Mass446.26
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCCCCCCCCCOCOC(C1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H36F6O2/c1-4-5-6-7-8-9-10-11-29-14-30-20(21(23,24)25,22(26,27)28)19-13-17-12-18(19)16(3)15(17)2/h15-19H,4-14H2,1-3H3
InChIKeyAXAIYDMJZFFVNP-UHFFFAOYSA-N
XLogP7.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 57.52
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-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane (CID 20743880) is 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane is CCCCCCCCCOCOC(C1CC2CC1C(C)C2C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is AXAIYDMJZFFVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F6O2/c1-4-5-6-7-8-9-10-11-29-14-30-20(21(23,24)25,22(26,27)28)19-13-17-12-18(19)16(3)15(17)2/h15-19H,4-14H2,1-3H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane?
5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 446.52 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(nonoxymethoxy)propan-2-yl]-2,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).