3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene

C13H9FO — CID 56607643

IUPAC3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene
SMILESCOc1cc2ccc1=c1ccc=2cc1F
InChIInChI=1S/C13H9FO/c1-15-13-7-9-3-5-11(13)10-4-2-8(9)6-12(10)14/h2-7H,1H3
InChIKeyDKRTVEXZOTWMPJ-UHFFFAOYSA-N
MW200.21 g/mol
LogP2.72
Rot. Bonds1

About 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene

3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene (PubChem CID 56607643) has the molecular formula C13H9FO and a molecular weight of 200.21 g/mol. Its IUPAC name is 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene
PubChem CID56607643
Molecular FormulaC13H9FO
Molecular Weight200.21 g/mol
Exact Mass200.06
IUPAC Name3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene
SMILESCOc1cc2ccc1=c1ccc=2cc1F
InChIInChI=1S/C13H9FO/c1-15-13-7-9-3-5-11(13)10-4-2-8(9)6-12(10)14/h2-7H,1H3
InChIKeyDKRTVEXZOTWMPJ-UHFFFAOYSA-N
XLogP2.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene?
The IUPAC name of 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene (CID 56607643) is 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene is COc1cc2ccc1=c1ccc=2cc1F.
What is the InChIKey of 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene?
The InChIKey is DKRTVEXZOTWMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO/c1-15-13-7-9-3-5-11(13)10-4-2-8(9)6-12(10)14/h2-7H,1H3.
What are the key properties of 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene?
3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene has a molecular weight of 200.21 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-8-methoxytricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 56607643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).