2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene

C13H9F13 — CID 54370636

IUPAC2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC2CCC1C2
InChIInChI=1S/C13H9F13/c14-8(15,7-4-5-1-2-6(7)3-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4-6H,1-3H2
InChIKeyUSYHTAMOPVXIEW-UHFFFAOYSA-N
MW412.19 g/mol
LogP6.08
Rot. Bonds5

About 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene

2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 54370636) has the molecular formula C13H9F13 and a molecular weight of 412.19 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene
PubChem CID54370636
Molecular FormulaC13H9F13
Molecular Weight412.19 g/mol
Exact Mass412.05
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC2CCC1C2
InChIInChI=1S/C13H9F13/c14-8(15,7-4-5-1-2-6(7)3-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4-6H,1-3H2
InChIKeyUSYHTAMOPVXIEW-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.19
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene (CID 54370636) is 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1=CC2CCC1C2.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is USYHTAMOPVXIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F13/c14-8(15,7-4-5-1-2-6(7)3-5)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h4-6H,1-3H2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene?
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 412.19 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 54370636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).