2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene

C13H6Cl4F8 — CID 158398553

IUPAC2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene
SMILESCc1cc(Cl)c(Cl)c(Cl)c1.FC1=C(Cl)C(F)(F)C(F)(F)C(F)(F)C1F
InChIInChI=1S/C7H5Cl3.C6HClF8/c1-4-2-5(8)7(10)6(9)3-4;7-2-1(8)3(9)5(12,13)6(14,15)4(2,10)11/h2-3H,1H3;3H
InChIKeyGXUZEABVHJCPJJ-UHFFFAOYSA-N
MW455.99 g/mol
LogP7.62
Rot. Bonds

About 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene

2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene (PubChem CID 158398553) has the molecular formula C13H6Cl4F8 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene.

Molecular Properties

Compound Name2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene
PubChem CID158398553
Molecular FormulaC13H6Cl4F8
Molecular Weight455.99 g/mol
Exact Mass453.91
IUPAC Name2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene
SMILESCc1cc(Cl)c(Cl)c(Cl)c1.FC1=C(Cl)C(F)(F)C(F)(F)C(F)(F)C1F
InChIInChI=1S/C7H5Cl3.C6HClF8/c1-4-2-5(8)7(10)6(9)3-4;7-2-1(8)3(9)5(12,13)6(14,15)4(2,10)11/h2-3H,1H3;3H
InChIKeyGXUZEABVHJCPJJ-UHFFFAOYSA-N
XLogP7.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene?
The IUPAC name of 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene (CID 158398553) is 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene.
What is the SMILES notation for 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene?
The canonical SMILES for 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene is Cc1cc(Cl)c(Cl)c(Cl)c1.FC1=C(Cl)C(F)(F)C(F)(F)C(F)(F)C1F.
What is the InChIKey of 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene?
The InChIKey is GXUZEABVHJCPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3.C6HClF8/c1-4-2-5(8)7(10)6(9)3-4;7-2-1(8)3(9)5(12,13)6(14,15)4(2,10)11/h2-3H,1H3;3H.
What are the key properties of 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene?
2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene has a molecular weight of 455.99 g/mol, XLogP of 7.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3,3,4,4,5,5,6-octafluorocyclohexene;1,2,3-trichloro-5-methylbenzene is sourced from PubChem (CID 158398553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).