1,3,6-trifluorodibenzo-p-dioxin

C12H5F3O2 — CID 86179906

IUPAC1,3,6-trifluorodibenzo-p-dioxin
SMILESFc1cc(F)c2c(c1)Oc1c(F)cccc1O2
InChIInChI=1S/C12H5F3O2/c13-6-4-8(15)12-10(5-6)17-11-7(14)2-1-3-9(11)16-12/h1-5H
InChIKeyYIKWUGMMKWNQCZ-UHFFFAOYSA-N
MW238.16 g/mol
LogP4.00
Rot. Bonds

About 1,3,6-trifluorodibenzo-p-dioxin

1,3,6-trifluorodibenzo-p-dioxin (PubChem CID 86179906) has the molecular formula C12H5F3O2 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1,3,6-trifluorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,3,6-trifluorodibenzo-p-dioxin
PubChem CID86179906
Molecular FormulaC12H5F3O2
Molecular Weight238.16 g/mol
Exact Mass238.02
IUPAC Name1,3,6-trifluorodibenzo-p-dioxin
SMILESFc1cc(F)c2c(c1)Oc1c(F)cccc1O2
InChIInChI=1S/C12H5F3O2/c13-6-4-8(15)12-10(5-6)17-11-7(14)2-1-3-9(11)16-12/h1-5H
InChIKeyYIKWUGMMKWNQCZ-UHFFFAOYSA-N
XLogP4.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-trifluorodibenzo-p-dioxin?
The IUPAC name of 1,3,6-trifluorodibenzo-p-dioxin (CID 86179906) is 1,3,6-trifluorodibenzo-p-dioxin.
What is the SMILES notation for 1,3,6-trifluorodibenzo-p-dioxin?
The canonical SMILES for 1,3,6-trifluorodibenzo-p-dioxin is Fc1cc(F)c2c(c1)Oc1c(F)cccc1O2.
What is the InChIKey of 1,3,6-trifluorodibenzo-p-dioxin?
The InChIKey is YIKWUGMMKWNQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3O2/c13-6-4-8(15)12-10(5-6)17-11-7(14)2-1-3-9(11)16-12/h1-5H.
What are the key properties of 1,3,6-trifluorodibenzo-p-dioxin?
1,3,6-trifluorodibenzo-p-dioxin has a molecular weight of 238.16 g/mol, XLogP of 4.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trifluorodibenzo-p-dioxin is sourced from PubChem (CID 86179906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).