3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene

C12H2F20O2 — CID 155670465

IUPAC3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene
SMILESFC(F)(F)C(OC1=C(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C12H2F20O2/c13-5(14)1(33-3(7(17,18)19)8(20,21)22)2(6(15,16)12(31,32)11(5,29)30)34-4(9(23,24)25)10(26,27)28/h3-4H
InChIKeyCKVHGIKRLUIILY-UHFFFAOYSA-N
MW558.11 g/mol
LogP6.77
Rot. Bonds4

About 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene

3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene (PubChem CID 155670465) has the molecular formula C12H2F20O2 and a molecular weight of 558.11 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene
PubChem CID155670465
Molecular FormulaC12H2F20O2
Molecular Weight558.11 g/mol
Exact Mass557.97
IUPAC Name3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene
SMILESFC(F)(F)C(OC1=C(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C12H2F20O2/c13-5(14)1(33-3(7(17,18)19)8(20,21)22)2(6(15,16)12(31,32)11(5,29)30)34-4(9(23,24)25)10(26,27)28/h3-4H
InChIKeyCKVHGIKRLUIILY-UHFFFAOYSA-N
XLogP6.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.11
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexene, 1-(2,2,2-trifluoroethoxy)nonafluoro-
CID 75376
1-Ethoxy-2,3,3,4,4,5,5,6,6-nonafluorocyclohex-1-ene
CID 75258
(E)-1,1,1,2,2,3,5,5,6,6,7,7,8,8,8-pentadecafluoro-4-(2,2,3,3-tetrafluoropropoxy)oct-3-ene
CID 89614750
2,3-Bis(2,2,2-trifluoroethoxy)oct-2-ene
CID 141403805
3,3,4,4,5,5,6,6-Octafluoro-1,2-bis(2,2,2-trifluoroethoxy)cyclohexene
CID 155670464
3,3,4,4,5,5-Hexafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclopentene
CID 155670536
1,3,3,4,4,5,5-Heptafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclopentene
CID 155670599
1,1,1,2,2,3,5,5,6,6,7,7,8,8,8-Pentadecafluoro-4-(2,2,3,3-tetrafluoropropoxy)oct-3-ene
CID 173511288
1,3,3,4,4-Pentafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclopentene
CID 175337724
3,3,4,4,5,5,6,6-Octafluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene
CID 175337750
1,3,3,4,4,5-Hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclopentene
CID 175337754
1,3,3,4,4,5,5,6,6-Nonafluoro-2-[2-(2,3,3,4,4,5,5,6,6-nonafluorocyclohexen-1-yl)oxyethoxy]cyclohexene
CID 12271172

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene?
The IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene (CID 155670465) is 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene?
The canonical SMILES for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene is FC(F)(F)C(OC1=C(OC(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene?
The InChIKey is CKVHGIKRLUIILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F20O2/c13-5(14)1(33-3(7(17,18)19)8(20,21)22)2(6(15,16)12(31,32)11(5,29)30)34-4(9(23,24)25)10(26,27)28/h3-4H.
What are the key properties of 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene?
3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene has a molecular weight of 558.11 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6-octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene is sourced from PubChem (CID 155670465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).