5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane

C20H30F6O2 — CID 20743941

IUPAC5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(CC(OCOC3CCCCC3)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C20H30F6O2/c1-12-13(2)17-9-14(12)8-15(17)10-18(19(21,22)23,20(24,25)26)28-11-27-16-6-4-3-5-7-16/h12-17H,3-11H2,1-2H3
InChIKeyUPVCAQOEFPFSQX-UHFFFAOYSA-N
MW416.45 g/mol
LogP6.49
Rot. Bonds6

About 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane

5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 20743941) has the molecular formula C20H30F6O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
PubChem CID20743941
Molecular FormulaC20H30F6O2
Molecular Weight416.45 g/mol
Exact Mass416.21
IUPAC Name5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1C2CC(CC(OCOC3CCCCC3)(C(F)(F)F)C(F)(F)F)C(C2)C1C
InChIInChI=1S/C20H30F6O2/c1-12-13(2)17-9-14(12)8-15(17)10-18(19(21,22)23,20(24,25)26)28-11-27-16-6-4-3-5-7-16/h12-17H,3-11H2,1-2H3
InChIKeyUPVCAQOEFPFSQX-UHFFFAOYSA-N
XLogP6.49
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 ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane (CID 20743941) is 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane is CC1C2CC(CC(OCOC3CCCCC3)(C(F)(F)F)C(F)(F)F)C(C2)C1C.
What is the InChIKey of 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is UPVCAQOEFPFSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O2/c1-12-13(2)17-9-14(12)8-15(17)10-18(19(21,22)23,20(24,25)26)28-11-27-16-6-4-3-5-7-16/h12-17H,3-11H2,1-2H3.
What are the key properties of 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane?
5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 416.45 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexyloxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 20743941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).