[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate

C13H14F6O3 — CID 23554139

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
SMILESCOC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O3/c1-21-10(20)22-11(12(14,15)16,13(17,18)19)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyLUVIOWPPPSTKSY-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.24
Rot. Bonds3

About [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate

[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate (PubChem CID 23554139) has the molecular formula C13H14F6O3 and a molecular weight of 332.24 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
PubChem CID23554139
Molecular FormulaC13H14F6O3
Molecular Weight332.24 g/mol
Exact Mass332.08
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate
SMILESCOC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O3/c1-21-10(20)22-11(12(14,15)16,13(17,18)19)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3
InChIKeyLUVIOWPPPSTKSY-UHFFFAOYSA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate 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 [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate (CID 23554139) is [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate is COC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
The InChIKey is LUVIOWPPPSTKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O3/c1-21-10(20)22-11(12(14,15)16,13(17,18)19)6-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate?
[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate has a molecular weight of 332.24 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] methyl carbonate is sourced from PubChem (CID 23554139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).