1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene

C12F22 — CID 550630

IUPAC1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene
SMILESFC1=C(C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F22/c13-2-1(4(14,15)8(22,23)9(24,25)5(2,16)17)3(10(26,27)28,6(18,19)11(29,30)31)7(20,21)12(32,33)34
InChIKeyWOZIUQUOEDVWOH-UHFFFAOYSA-N
MW562.09 g/mol
LogP7.71
Rot. Bonds3

About 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene

1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene (PubChem CID 550630) has the molecular formula C12F22 and a molecular weight of 562.09 g/mol. Its IUPAC name is 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene.

Molecular Properties

Compound Name1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene
PubChem CID550630
Molecular FormulaC12F22
Molecular Weight562.09 g/mol
Exact Mass561.96
IUPAC Name1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene
SMILESFC1=C(C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C12F22/c13-2-1(4(14,15)8(22,23)9(24,25)5(2,16)17)3(10(26,27)28,6(18,19)11(29,30)31)7(20,21)12(32,33)34
InChIKeyWOZIUQUOEDVWOH-UHFFFAOYSA-N
XLogP7.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.09
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene with MolForge

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Related Compounds

1,3,3,4,4,5,5,6,6-Nonafluoro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexene
CID 12563819
1,3,3,4,4-Pentafluoro-2-[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl]cyclobutene
CID 12563821
3,3,4,4-Tetrafluoro-1,2-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclobutene
CID 14007676
1,3,3,4,4,5,5-Heptafluoro-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]cyclopentene
CID 14007677
2-Trifluoromethylperfluorobicyclo[4.3.0]non-1(6)-ene
CID 550621
1,1,2,3,3,4,4,5,5,6,6,7,7-Tridecafluoro-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indene
CID 550622
Perfluoro[7-ethylbicyclo[4.3.0]-nona-1(6)-ene]
CID 576671
Perfluoro[3-methylbicyclo[4.3.0]-nona-1(6)-ene]
CID 623611
1,3,3,4,4,5,5,6,6-Nonafluoro-2-[2,2,3,3,4,4-hexafluoro-1-(1,2,2,3,3,4,4-heptafluorocyclobutyl)cyclobutyl]cyclohexene
CID 12563814
1,1,2,2,3,3,4,4,5,5,6-Undecafluoro-6-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)cyclohexane
CID 12563816
1-[1,1,1,3,3,4,4,5,5,5-Decafluoro-2-(trifluoromethyl)pentan-2-yl]-2,3,3,4,4-pentafluorocyclobutene
CID 12563822
3,3-Difluoro-2-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-4,4-bis(trifluoromethyl)-1-[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]cyclobutene
CID 12600358

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene?
The IUPAC name of 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene (CID 550630) is 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene.
What is the SMILES notation for 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene?
The canonical SMILES for 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene is FC1=C(C(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene?
The InChIKey is WOZIUQUOEDVWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12F22/c13-2-1(4(14,15)8(22,23)9(24,25)5(2,16)17)3(10(26,27)28,6(18,19)11(29,30)31)7(20,21)12(32,33)34.
What are the key properties of 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene?
1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene has a molecular weight of 562.09 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl]-2,3,3,4,4,5,5,6,6-nonafluorocyclohexene is sourced from PubChem (CID 550630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).