5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

C14H18F6O2 — CID 21362176

IUPAC5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O2/c1-2-21-8-22-12(13(15,16)17,14(18,19)20)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,2,5-8H2,1H3
InChIKeySTBRWZKKBCINRN-UHFFFAOYSA-N
MW332.28 g/mol
LogP4.46
Rot. Bonds6

About 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 21362176) has the molecular formula C14H18F6O2 and a molecular weight of 332.28 g/mol. Its IUPAC name is 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
PubChem CID21362176
Molecular FormulaC14H18F6O2
Molecular Weight332.28 g/mol
Exact Mass332.12
IUPAC Name5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H18F6O2/c1-2-21-8-22-12(13(15,16)17,14(18,19)20)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,2,5-8H2,1H3
InChIKeySTBRWZKKBCINRN-UHFFFAOYSA-N
XLogP4.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.28
LogP ≤ 54.46
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (CID 21362176) is 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is CCOCOC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is STBRWZKKBCINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O2/c1-2-21-8-22-12(13(15,16)17,14(18,19)20)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 332.28 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 21362176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).