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

C12H15F3O3 — CID 23554140

IUPAC[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate
SMILESCOC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-17-11(16)18-10(12(13,14)15)6-9-5-7-2-3-8(9)4-7/h2-3,7-10H,4-6H2,1H3
InChIKeyABIBFOGPKMLDOH-UHFFFAOYSA-N
MW264.24 g/mol
LogP3.30
Rot. Bonds3

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

[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate (PubChem CID 23554140) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate
PubChem CID23554140
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate
SMILESCOC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-17-11(16)18-10(12(13,14)15)6-9-5-7-2-3-8(9)4-7/h2-3,7-10H,4-6H2,1H3
InChIKeyABIBFOGPKMLDOH-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate?
The IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate (CID 23554140) is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate is COC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate?
The InChIKey is ABIBFOGPKMLDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-17-11(16)18-10(12(13,14)15)6-9-5-7-2-3-8(9)4-7/h2-3,7-10H,4-6H2,1H3.
What are the key properties of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate?
[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate has a molecular weight of 264.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] methyl carbonate is sourced from PubChem (CID 23554140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).