5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene

C14H23FO — CID 23405516

IUPAC5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(C)(F)CC1CC2C=CC1C2
InChIInChI=1S/C14H23FO/c1-13(2,3)16-14(4,15)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3
InChIKeyKJNAADRSNIDXHZ-UHFFFAOYSA-N
MW226.34 g/mol
LogP4.09
Rot. Bonds3

About 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene

5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 23405516) has the molecular formula C14H23FO and a molecular weight of 226.34 g/mol. Its IUPAC name is 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene
PubChem CID23405516
Molecular FormulaC14H23FO
Molecular Weight226.34 g/mol
Exact Mass226.17
IUPAC Name5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(C)(F)CC1CC2C=CC1C2
InChIInChI=1S/C14H23FO/c1-13(2,3)16-14(4,15)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3
InChIKeyKJNAADRSNIDXHZ-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 54.09
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-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene (CID 23405516) is 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene is CC(C)(C)OC(C)(F)CC1CC2C=CC1C2.
What is the InChIKey of 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is KJNAADRSNIDXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO/c1-13(2,3)16-14(4,15)9-12-8-10-5-6-11(12)7-10/h5-6,10-12H,7-9H2,1-4H3.
What are the key properties of 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene?
5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 226.34 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-[(2-methylpropan-2-yl)oxy]propyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 23405516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).