[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H20F6O5 — CID 100960087

IUPAC[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)OC(COC(=O)C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O5/c1-14(2,3)27-13(25)28-15(16(18,19)20,17(21,22)23)8-26-12(24)11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyTYPKWGVWGJHCEG-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.56
Rot. Bonds4

About [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 100960087) has the molecular formula C17H20F6O5 and a molecular weight of 418.33 g/mol. Its IUPAC name is [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID100960087
Molecular FormulaC17H20F6O5
Molecular Weight418.33 g/mol
Exact Mass418.12
IUPAC Name[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)OC(COC(=O)C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H20F6O5/c1-14(2,3)27-13(25)28-15(16(18,19)20,17(21,22)23)8-26-12(24)11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyTYPKWGVWGJHCEG-UHFFFAOYSA-N
XLogP4.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate 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 [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 100960087) is [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)OC(COC(=O)C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is TYPKWGVWGJHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6O5/c1-14(2,3)27-13(25)28-15(16(18,19)20,17(21,22)23)8-26-12(24)11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 418.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-(trifluoromethyl)propyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 100960087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).