1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene

C20H6F32O2 — CID 154171412

IUPAC1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC1=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C20H6F32O2/c21-5(22)11(33,34)17(45,46)19(49,50)13(37,38)7(25,26)1-53-3-4(10(31,32)16(43,44)15(41,42)9(3,29)30)54-2-8(27,28)14(39,40)20(51,52)18(47,48)12(35,36)6(23)24/h5-6H,1-2H2
InChIKeyRZQAGIIYRTUBGR-UHFFFAOYSA-N
MW886.20 g/mol
LogP10.67
Rot. Bonds16

About 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene

1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene (PubChem CID 154171412) has the molecular formula C20H6F32O2 and a molecular weight of 886.20 g/mol. Its IUPAC name is 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene.

Molecular Properties

Compound Name1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene
PubChem CID154171412
Molecular FormulaC20H6F32O2
Molecular Weight886.20 g/mol
Exact Mass885.99
IUPAC Name1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC1=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C20H6F32O2/c21-5(22)11(33,34)17(45,46)19(49,50)13(37,38)7(25,26)1-53-3-4(10(31,32)16(43,44)15(41,42)9(3,29)30)54-2-8(27,28)14(39,40)20(51,52)18(47,48)12(35,36)6(23)24/h5-6H,1-2H2
InChIKeyRZQAGIIYRTUBGR-UHFFFAOYSA-N
XLogP10.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.20
LogP ≤ 510.67
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
5,6-Bis(2,2,2-trifluoroethoxy)pentadec-5-ene
CID 141403784
3,3,4,4,5,5,6,6-Octafluoro-1,2-bis(2,2,2-trifluoroethoxy)cyclohexene
CID 155670464
3,3,4,4,5,5,6,6-Octafluoro-1,2-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclohexene
CID 155670465
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
1,3,3,4,4,5,5,6,6-Nonafluoro-2-[3-(2,3,3,4,4,5,5,6,6-nonafluorocyclohexen-1-yl)oxypropoxy]cyclohexene
CID 12271181
6,6,7,7,8,8,9,9-octafluoro-3,4-dihydro-2H-1,5-benzodioxepine
CID 12271182
1,2-Bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5-hexafluorocyclopentene
CID 159149768
1,2-Bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4-tetrafluorocyclobutene
CID 162115036

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene?
The IUPAC name of 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene (CID 154171412) is 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene.
What is the SMILES notation for 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene?
The canonical SMILES for 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC1=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene?
The InChIKey is RZQAGIIYRTUBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F32O2/c21-5(22)11(33,34)17(45,46)19(49,50)13(37,38)7(25,26)1-53-3-4(10(31,32)16(43,44)15(41,42)9(3,29)30)54-2-8(27,28)14(39,40)20(51,52)18(47,48)12(35,36)6(23)24/h5-6H,1-2H2.
What are the key properties of 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene?
1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene has a molecular weight of 886.20 g/mol, XLogP of 10.67, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-3,3,4,4,5,5,6,6-octafluorocyclohexene is sourced from PubChem (CID 154171412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).