1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene

C13H4F8 — CID 121354347

IUPAC1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene
SMILESCc1cc(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C13H4F8/c1-3-2-4(14)8(16)5(7(3)15)6-9(17)11(19)13(21)12(20)10(6)18/h2H,1H3
InChIKeyXPLIYGAMPJBALV-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.77
Rot. Bonds1

About 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene

1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene (PubChem CID 121354347) has the molecular formula C13H4F8 and a molecular weight of 312.16 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene
PubChem CID121354347
Molecular FormulaC13H4F8
Molecular Weight312.16 g/mol
Exact Mass312.02
IUPAC Name1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene
SMILESCc1cc(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F
InChIInChI=1S/C13H4F8/c1-3-2-4(14)8(16)5(7(3)15)6-9(17)11(19)13(21)12(20)10(6)18/h2H,1H3
InChIKeyXPLIYGAMPJBALV-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.77
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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Related Compounds

3-bromo-1,2,4-trifluoro-5-methylbenzene
CID 54030137
2,3,4-trifluoro-6-methylphenol
CID 54304883
ethane;2,3,6-trifluoro-5-methylbenzenethiol
CID 144757711
1,2,3,5,6,7-hexafluoro-4,8-bis(2,3,4,6-tetrafluorophenyl)naphthalene
CID 12635103
3,6-difluoro-4-methylbenzene-1,2-diol
CID 20702368
1,2,3,4,6-pentafluoro-10-(2,3,4,5,6-pentafluorophenyl)-9-(2,3,5,6-tetrafluorophenyl)anthracene
CID 88877500
ethane;fluoromethane;1,2,3,4,5-pentafluorobenzene
CID 165395755
2,3,4,6-tetrafluorobicyclo[3.1.0]hexa-1(6),2,4-triene
CID 45090416
1,2,3,4,5-pentafluoro-6-[2,4,6-trifluoro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 15490453
1,2,3,4,5-pentafluoro-6-[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
CID 22497144
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418
1,4-difluoro-9-(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluorophenyl)anthracene
CID 87457826

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene (CID 121354347) is 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene is Cc1cc(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene?
The InChIKey is XPLIYGAMPJBALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F8/c1-3-2-4(14)8(16)5(7(3)15)6-9(17)11(19)13(21)12(20)10(6)18/h2H,1H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene?
1,2,3,4,5-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene has a molecular weight of 312.16 g/mol, XLogP of 4.77, 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-pentafluoro-6-(2,3,6-trifluoro-5-methylphenyl)benzene is sourced from PubChem (CID 121354347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).