1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin

C12H3Cl4FO2 — CID 21121948

IUPAC1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin
SMILESFc1cccc2c1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C12H3Cl4FO2/c13-6-7(14)9(16)12-11(8(6)15)18-5-3-1-2-4(17)10(5)19-12/h1-3H
InChIKeyRMJPBDSNOXKWQV-UHFFFAOYSA-N
MW339.96 g/mol
LogP6.34
Rot. Bonds

About 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin

1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin (PubChem CID 21121948) has the molecular formula C12H3Cl4FO2 and a molecular weight of 339.96 g/mol. Its IUPAC name is 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin.

Molecular Properties

Compound Name1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin
PubChem CID21121948
Molecular FormulaC12H3Cl4FO2
Molecular Weight339.96 g/mol
Exact Mass337.89
IUPAC Name1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin
SMILESFc1cccc2c1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
InChIInChI=1S/C12H3Cl4FO2/c13-6-7(14)9(16)12-11(8(6)15)18-5-3-1-2-4(17)10(5)19-12/h1-3H
InChIKeyRMJPBDSNOXKWQV-UHFFFAOYSA-N
XLogP6.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.96
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetrachloro-1-fluorodibenzo-p-dioxin
CID 54094569
1,3,4,6-tetrachloro-2-fluorodibenzo-p-dioxin
CID 67418220
1,3,6-trifluorodibenzo-p-dioxin
CID 86179906
1,4-dioxine;1,2,3,4-tetrachlorodibenzo-p-dioxin
CID 66898767
CID 134977852
CID 134977852
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CID 169090437
2-chloro-1-[(2-chloro-3-fluorophenyl)methyl]-3-fluorobenzene
CID 173100406
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
1-(2-chloro-3-fluorophenyl)cyclohexan-1-amine
CID 117327946
2-chloro-3-fluoro-N,N-diphenylaniline
CID 163209826
(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
CID 131303986
(2-chloro-3-fluorophenyl)hydrazine
CID 55280948

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin?
The IUPAC name of 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin (CID 21121948) is 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin.
What is the SMILES notation for 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin?
The canonical SMILES for 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin is Fc1cccc2c1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2.
What is the InChIKey of 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin?
The InChIKey is RMJPBDSNOXKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl4FO2/c13-6-7(14)9(16)12-11(8(6)15)18-5-3-1-2-4(17)10(5)19-12/h1-3H.
What are the key properties of 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin?
1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin has a molecular weight of 339.96 g/mol, XLogP of 6.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrachloro-6-fluorodibenzo-p-dioxin is sourced from PubChem (CID 21121948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).