1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene

C18H9F17O — CID 102380324

IUPAC1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene
SMILESC=Cc1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C18H9F17O/c1-3-8-4-5-9(6-7(8)2)36-11(14(21,22)23)10(12(19,15(24,25)26)16(27,28)29)13(20,17(30,31)32)18(33,34)35/h3-6H,1H2,2H3
InChIKeyHUIILGNEBWHRPH-UHFFFAOYSA-N
MW564.24 g/mol
LogP8.50
Rot. Bonds5

About 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene

1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene (PubChem CID 102380324) has the molecular formula C18H9F17O and a molecular weight of 564.24 g/mol. Its IUPAC name is 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene.

Molecular Properties

Compound Name1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene
PubChem CID102380324
Molecular FormulaC18H9F17O
Molecular Weight564.24 g/mol
Exact Mass564.04
IUPAC Name1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene
SMILESC=Cc1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C18H9F17O/c1-3-8-4-5-9(6-7(8)2)36-11(14(21,22)23)10(12(19,15(24,25)26)16(27,28)29)13(20,17(30,31)32)18(33,34)35/h3-6H,1H2,2H3
InChIKeyHUIILGNEBWHRPH-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.24
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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CID 640454

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene?
The IUPAC name of 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene (CID 102380324) is 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene.
What is the SMILES notation for 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene?
The canonical SMILES for 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene is C=Cc1ccc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene?
The InChIKey is HUIILGNEBWHRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F17O/c1-3-8-4-5-9(6-7(8)2)36-11(14(21,22)23)10(12(19,15(24,25)26)16(27,28)29)13(20,17(30,31)32)18(33,34)35/h3-6H,1H2,2H3.
What are the key properties of 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene?
1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene has a molecular weight of 564.24 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[1,1,1,4,5,5,5-heptafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-4-(trifluoromethyl)pent-2-en-2-yl]oxy-2-methylbenzene is sourced from PubChem (CID 102380324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).