5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene

C14H11F5 — CID 58813245

IUPAC5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene
SMILESFc1c(F)c(F)c(CC2CC3C=CC2C3)c(F)c1F
InChIInChI=1S/C14H11F5/c15-10-9(11(16)13(18)14(19)12(10)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2
InChIKeyHCMKEKGUPMRUOO-UHFFFAOYSA-N
MW274.23 g/mol
LogP4.14
Rot. Bonds2

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

5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 58813245) has the molecular formula C14H11F5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene
PubChem CID58813245
Molecular FormulaC14H11F5
Molecular Weight274.23 g/mol
Exact Mass274.08
IUPAC Name5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene
SMILESFc1c(F)c(F)c(CC2CC3C=CC2C3)c(F)c1F
InChIInChI=1S/C14H11F5/c15-10-9(11(16)13(18)14(19)12(10)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2
InChIKeyHCMKEKGUPMRUOO-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene (CID 58813245) is 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene is Fc1c(F)c(F)c(CC2CC3C=CC2C3)c(F)c1F.
What is the InChIKey of 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is HCMKEKGUPMRUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5/c15-10-9(11(16)13(18)14(19)12(10)17)5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2.
What are the key properties of 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene?
5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 274.23 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3,4,5,6-pentafluorophenyl)methyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58813245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).