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

C16H19F3O2 — CID 20826551

IUPAC2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1CC2CCC1C2)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C16H19F3O2/c17-16(18,19)15(8-10-2-4-12(15)6-10)14(20)21-13-7-9-1-3-11(13)5-9/h2,4,9-13H,1,3,5-8H2
InChIKeyOPLZPOOBIOFSLB-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.86
Rot. Bonds2

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

2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 20826551) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID20826551
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1CC2CCC1C2)C1(C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C16H19F3O2/c17-16(18,19)15(8-10-2-4-12(15)6-10)14(20)21-13-7-9-1-3-11(13)5-9/h2,4,9-13H,1,3,5-8H2
InChIKeyOPLZPOOBIOFSLB-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
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 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 20826551) is 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1CC2CCC1C2)C1(C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is OPLZPOOBIOFSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c17-16(18,19)15(8-10-2-4-12(15)6-10)14(20)21-13-7-9-1-3-11(13)5-9/h2,4,9-13H,1,3,5-8H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 300.32 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 2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 20826551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).