5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene

C8H9F3O — CID 58779429

IUPAC5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C8H9F3O/c1-12-8(11)6-3-2-5(4-6)7(8,9)10/h2-3,5-6H,4H2,1H3
InChIKeyRIDSYYJQOIPXQJ-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.14
Rot. Bonds1

About 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene

5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene (PubChem CID 58779429) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene
PubChem CID58779429
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene
SMILESCOC1(F)C2C=CC(C2)C1(F)F
InChIInChI=1S/C8H9F3O/c1-12-8(11)6-3-2-5(4-6)7(8,9)10/h2-3,5-6H,4H2,1H3
InChIKeyRIDSYYJQOIPXQJ-UHFFFAOYSA-N
XLogP2.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene (CID 58779429) is 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene is COC1(F)C2C=CC(C2)C1(F)F.
What is the InChIKey of 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is RIDSYYJQOIPXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-12-8(11)6-3-2-5(4-6)7(8,9)10/h2-3,5-6H,4H2,1H3.
What are the key properties of 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene?
5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 178.15 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trifluoro-6-methoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58779429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).