1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene

C12Cl5F5 — CID 12506187

IUPAC1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESFc1c(F)c(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1F
InChIInChI=1S/C12Cl5F5/c13-3-1(4(14)6(16)7(17)5(3)15)2-8(18)10(20)12(22)11(21)9(2)19
InChIKeyDTCWFVWVOATAFU-UHFFFAOYSA-N
MW416.39 g/mol
LogP7.32
Rot. Bonds1

About 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene

1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene (PubChem CID 12506187) has the molecular formula C12Cl5F5 and a molecular weight of 416.39 g/mol. Its IUPAC name is 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene
PubChem CID12506187
Molecular FormulaC12Cl5F5
Molecular Weight416.39 g/mol
Exact Mass413.84
IUPAC Name1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene
SMILESFc1c(F)c(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1F
InChIInChI=1S/C12Cl5F5/c13-3-1(4(14)6(16)7(17)5(3)15)2-8(18)10(20)12(22)11(21)9(2)19
InChIKeyDTCWFVWVOATAFU-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene (CID 12506187) is 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene is Fc1c(F)c(F)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
The InChIKey is DTCWFVWVOATAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12Cl5F5/c13-3-1(4(14)6(16)7(17)5(3)15)2-8(18)10(20)12(22)11(21)9(2)19.
What are the key properties of 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene?
1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene has a molecular weight of 416.39 g/mol, XLogP of 7.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentafluorophenyl)benzene is sourced from PubChem (CID 12506187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).