4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

C18H24F6O2 — CID 20826545

IUPAC4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOCOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O2/c1-25-8-26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h9-15H,2-8H2,1H3
InChIKeyMEIFOGCOJLRQDZ-UHFFFAOYSA-N
MW386.38 g/mol
LogP5.18
Rot. Bonds5

About 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane

4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20826545) has the molecular formula C18H24F6O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20826545
Molecular FormulaC18H24F6O2
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCOCOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H24F6O2/c1-25-8-26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h9-15H,2-8H2,1H3
InChIKeyMEIFOGCOJLRQDZ-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', '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 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane (CID 20826545) is 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is COCOC(CC1CC2CC1C1C3CCC(C3)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is MEIFOGCOJLRQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F6O2/c1-25-8-26-16(17(19,20)21,18(22,23)24)7-12-5-11-6-13(12)15-10-3-2-9(4-10)14(11)15/h9-15H,2-8H2,1H3.
What are the key properties of 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane?
4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 386.38 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20826545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).