1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene

C13H2F12 — CID 141293551

IUPAC1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESFC1=CC(F)=C(F)C(c2c(F)c(F)c(F)c(F)c2F)C1(F)C(F)(F)F
InChIInChI=1S/C13H2F12/c14-2-1-3(15)12(22,13(23,24)25)5(6(2)16)4-7(17)9(19)11(21)10(20)8(4)18/h1,5H
InChIKeySKOSAZYAIMOUHK-UHFFFAOYSA-N
MW386.14 g/mol
LogP5.75
Rot. Bonds1

About 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene

1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene (PubChem CID 141293551) has the molecular formula C13H2F12 and a molecular weight of 386.14 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene
PubChem CID141293551
Molecular FormulaC13H2F12
Molecular Weight386.14 g/mol
Exact Mass386.00
IUPAC Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESFC1=CC(F)=C(F)C(c2c(F)c(F)c(F)c(F)c2F)C1(F)C(F)(F)F
InChIInChI=1S/C13H2F12/c14-2-1-3(15)12(22,13(23,24)25)5(6(2)16)4-7(17)9(19)11(21)10(20)8(4)18/h1,5H
InChIKeySKOSAZYAIMOUHK-UHFFFAOYSA-N
XLogP5.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.14
LogP ≤ 55.75
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-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene (CID 141293551) is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene is FC1=CC(F)=C(F)C(c2c(F)c(F)c(F)c(F)c2F)C1(F)C(F)(F)F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene?
The InChIKey is SKOSAZYAIMOUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2F12/c14-2-1-3(15)12(22,13(23,24)25)5(6(2)16)4-7(17)9(19)11(21)10(20)8(4)18/h1,5H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene?
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene has a molecular weight of 386.14 g/mol, XLogP of 5.75, 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-[2,3,5,6-tetrafluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]benzene is sourced from PubChem (CID 141293551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).