1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane

C13H3F23O — CID 15210907

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H3F23O/c14-4(15)7(20,21)11(30,31)12(32,33)10(28,29)5(16,17)1-37-3(6(18,19)13(34,35)36)2(8(22,23)24)9(25,26)27/h4H,1H2
InChIKeyXABHPABJVLABCY-UHFFFAOYSA-N
MW612.12 g/mol
LogP8.02
Rot. Bonds9

About 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane (PubChem CID 15210907) has the molecular formula C13H3F23O and a molecular weight of 612.12 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane
PubChem CID15210907
Molecular FormulaC13H3F23O
Molecular Weight612.12 g/mol
Exact Mass611.98
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane
SMILESFC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H3F23O/c14-4(15)7(20,21)11(30,31)12(32,33)10(28,29)5(16,17)1-37-3(6(18,19)13(34,35)36)2(8(22,23)24)9(25,26)27/h4H,1H2
InChIKeyXABHPABJVLABCY-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.12
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane with MolForge

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Related Compounds

Cyclohexene, 1-(2,2,2-trifluoroethoxy)nonafluoro-
CID 75376
1-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
CID 12726234
2-[1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyoctane
CID 134881341
3,3,4-Trifluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-[3,4,4-trifluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclobuten-1-yl]oxycyclobutene
CID 87325238
3,3,4,4,5,5-Hexafluoro-1-(1,1,2,2,2-pentafluoroethyl)-2-(2,2,2-trifluoroethoxy)cyclopentene
CID 167433155
3,3,4,4,5,5-Hexafluoro-1-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)cyclopentene
CID 167433157
1-Ethoxy-3,3,4,4,5,5-hexafluoro-2-(1,1,2,2,2-pentafluoroethyl)cyclopentene
CID 167433160
1,1,1,4,4,5,5,5-Octafluoro-2-(trifluoromethyl)-3-(5,5,5-trifluoropentoxy)pent-2-ene
CID 170698896
3,3,4,4-Tetrafluoro-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-(trifluoromethyl)cyclobutene
CID 172509424
1,1,1,4,4,5,5,5-Octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)-2-(trifluoromethyl)pent-2-ene
CID 15210906
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluoro-9-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxynonane
CID 15210908
1,1,1,4,5,5,5-Heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(2,2,3,3,4,4,5,5-octafluoropentoxy)-4-(trifluoromethyl)pent-2-ene
CID 15210909

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane (CID 15210907) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane is FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane?
The InChIKey is XABHPABJVLABCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F23O/c14-4(15)7(20,21)11(30,31)12(32,33)10(28,29)5(16,17)1-37-3(6(18,19)13(34,35)36)2(8(22,23)24)9(25,26)27/h4H,1H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane has a molecular weight of 612.12 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-7-[1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-en-3-yl]oxyheptane is sourced from PubChem (CID 15210907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).