5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene

C13H19F3O2 — CID 23405509

IUPAC5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(C)(C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-17-8-18-12(2,13(14,15)16)11-7-9-4-5-10(11)6-9/h4-5,9-11H,3,6-8H2,1-2H3
InChIKeyZHGDOHAOLMMGGF-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.53
Rot. Bonds5

About 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene

5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene (PubChem CID 23405509) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene
PubChem CID23405509
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene
SMILESCCOCOC(C)(C1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-17-8-18-12(2,13(14,15)16)11-7-9-4-5-10(11)6-9/h4-5,9-11H,3,6-8H2,1-2H3
InChIKeyZHGDOHAOLMMGGF-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 53.53
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)-1,1,1-trifluoropropan-2-yl]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)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene (CID 23405509) is 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene is CCOCOC(C)(C1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is ZHGDOHAOLMMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-3-17-8-18-12(2,13(14,15)16)11-7-9-4-5-10(11)6-9/h4-5,9-11H,3,6-8H2,1-2H3.
What are the key properties of 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene?
5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 264.29 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 23405509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).