[4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate

C17H21F5O3 — CID 59310356

IUPAC[4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C(F)(F)F)OCC(C2CC3C=CC2C3)C1(F)F
InChIInChI=1S/C17H21F5O3/c1-14(2,3)13(23)25-16(17(20,21)22)15(18,19)12(8-24-16)11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3
InChIKeyLKQOJXGIFHOZSO-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.33
Rot. Bonds2

About [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate

[4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate (PubChem CID 59310356) has the molecular formula C17H21F5O3 and a molecular weight of 368.34 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate
PubChem CID59310356
Molecular FormulaC17H21F5O3
Molecular Weight368.34 g/mol
Exact Mass368.14
IUPAC Name[4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(C(F)(F)F)OCC(C2CC3C=CC2C3)C1(F)F
InChIInChI=1S/C17H21F5O3/c1-14(2,3)13(23)25-16(17(20,21)22)15(18,19)12(8-24-16)11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3
InChIKeyLKQOJXGIFHOZSO-UHFFFAOYSA-N
XLogP4.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.33
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 [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate (CID 59310356) is [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1(C(F)(F)F)OCC(C2CC3C=CC2C3)C1(F)F.
What is the InChIKey of [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is LKQOJXGIFHOZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F5O3/c1-14(2,3)13(23)25-16(17(20,21)22)15(18,19)12(8-24-16)11-7-9-4-5-10(11)6-9/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate?
[4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 368.34 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-2-(trifluoromethyl)oxolan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59310356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).