5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene

C12H15F5O — CID 58813239

IUPAC5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C(F)(F)CCOCC1CC2C=CC1C2
InChIInChI=1S/C12H15F5O/c13-11(14,12(15,16)17)3-4-18-7-10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2
InChIKeyRUIFZXSIGOEOGK-UHFFFAOYSA-N
MW270.24 g/mol
LogP3.80
Rot. Bonds5

About 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene

5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 58813239) has the molecular formula C12H15F5O and a molecular weight of 270.24 g/mol. Its IUPAC name is 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene
PubChem CID58813239
Molecular FormulaC12H15F5O
Molecular Weight270.24 g/mol
Exact Mass270.10
IUPAC Name5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C(F)(F)CCOCC1CC2C=CC1C2
InChIInChI=1S/C12H15F5O/c13-11(14,12(15,16)17)3-4-18-7-10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2
InChIKeyRUIFZXSIGOEOGK-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene (CID 58813239) is 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene is FC(F)(F)C(F)(F)CCOCC1CC2C=CC1C2.
What is the InChIKey of 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is RUIFZXSIGOEOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O/c13-11(14,12(15,16)17)3-4-18-7-10-6-8-1-2-9(10)5-8/h1-2,8-10H,3-7H2.
What are the key properties of 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene?
5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 270.24 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,4-pentafluorobutoxymethyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58813239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).