1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene

C12F14 — CID 13226577

IUPAC1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene
SMILESFC1=C(c2c(F)c(F)c(F)c(F)c2F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F14/c13-3-1(4(14)6(16)7(17)5(3)15)2-8(18)10(21,22)12(25,26)11(23,24)9(2,19)20
InChIKeyFLSALHJOEPSBJX-UHFFFAOYSA-N
MW410.10 g/mol
LogP5.62
Rot. Bonds1

About 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene

1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene (PubChem CID 13226577) has the molecular formula C12F14 and a molecular weight of 410.10 g/mol. Its IUPAC name is 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene.

Molecular Properties

Compound Name1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene
PubChem CID13226577
Molecular FormulaC12F14
Molecular Weight410.10 g/mol
Exact Mass409.98
IUPAC Name1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene
SMILESFC1=C(c2c(F)c(F)c(F)c(F)c2F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F14/c13-3-1(4(14)6(16)7(17)5(3)15)2-8(18)10(21,22)12(25,26)11(23,24)9(2,19)20
InChIKeyFLSALHJOEPSBJX-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.10
LogP ≤ 55.62
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene?
The IUPAC name of 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene (CID 13226577) is 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene.
What is the SMILES notation for 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene?
The canonical SMILES for 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene is FC1=C(c2c(F)c(F)c(F)c(F)c2F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene?
The InChIKey is FLSALHJOEPSBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F14/c13-3-1(4(14)6(16)7(17)5(3)15)2-8(18)10(21,22)12(25,26)11(23,24)9(2,19)20.
What are the key properties of 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene?
1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene has a molecular weight of 410.10 g/mol, XLogP of 5.62, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,4,4,5,5,6,6-nonafluoro-2-(2,3,4,5,6-pentafluorophenyl)cyclohexene is sourced from PubChem (CID 13226577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).