cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H19F3O2 — CID 139808211

IUPACcyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1CCCCC1)C1C2C=CC(C2)C1C(F)(F)F
InChIInChI=1S/C15H19F3O2/c16-15(17,18)13-10-7-6-9(8-10)12(13)14(19)20-11-4-2-1-3-5-11/h6-7,9-13H,1-5,8H2
InChIKeyIVZVWIRETOQERH-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.86
Rot. Bonds2

About cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 139808211) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID139808211
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Namecyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1CCCCC1)C1C2C=CC(C2)C1C(F)(F)F
InChIInChI=1S/C15H19F3O2/c16-15(17,18)13-10-7-6-9(8-10)12(13)14(19)20-11-4-2-1-3-5-11/h6-7,9-13H,1-5,8H2
InChIKeyIVZVWIRETOQERH-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 139808211) is cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1CCCCC1)C1C2C=CC(C2)C1C(F)(F)F.
What is the InChIKey of cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is IVZVWIRETOQERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c16-15(17,18)13-10-7-6-9(8-10)12(13)14(19)20-11-4-2-1-3-5-11/h6-7,9-13H,1-5,8H2.
What are the key properties of cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 139808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).