2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

C13H18F6O2 — CID 18439565

IUPAC2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCOCOC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O2/c1-20-7-21-11(12(14,15)16,13(17,18)19)6-10-5-8-2-3-9(10)4-8/h8-10H,2-7H2,1H3
InChIKeyGJHKJPXQFRGETK-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.30
Rot. Bonds5

About 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane

2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (PubChem CID 18439565) has the molecular formula C13H18F6O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
PubChem CID18439565
Molecular FormulaC13H18F6O2
Molecular Weight320.27 g/mol
Exact Mass320.12
IUPAC Name2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane
SMILESCOCOC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O2/c1-20-7-21-11(12(14,15)16,13(17,18)19)6-10-5-8-2-3-9(10)4-8/h8-10H,2-7H2,1H3
InChIKeyGJHKJPXQFRGETK-UHFFFAOYSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.30
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 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane (CID 18439565) is 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is COCOC(CC1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
The InChIKey is GJHKJPXQFRGETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6O2/c1-20-7-21-11(12(14,15)16,13(17,18)19)6-10-5-8-2-3-9(10)4-8/h8-10H,2-7H2,1H3.
What are the key properties of 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane?
2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane has a molecular weight of 320.27 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 18439565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).