1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene

C17H13F13O — CID 100997120

IUPAC1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene
SMILESC=Cc1cccc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H13F13O/c1-2-10-4-3-5-11(8-10)9-31-7-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-5,8H,1,6-7,9H2
InChIKeyQZRZXZOOIOTRNP-UHFFFAOYSA-N
MW480.26 g/mol
LogP6.98
Rot. Bonds10

About 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene

1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene (PubChem CID 100997120) has the molecular formula C17H13F13O and a molecular weight of 480.26 g/mol. Its IUPAC name is 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene.

Molecular Properties

Compound Name1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene
PubChem CID100997120
Molecular FormulaC17H13F13O
Molecular Weight480.26 g/mol
Exact Mass480.08
IUPAC Name1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene
SMILESC=Cc1cccc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C17H13F13O/c1-2-10-4-3-5-11(8-10)9-31-7-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-5,8H,1,6-7,9H2
InChIKeyQZRZXZOOIOTRNP-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.26
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene?
The IUPAC name of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene (CID 100997120) is 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene.
What is the SMILES notation for 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene?
The canonical SMILES for 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene is C=Cc1cccc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene?
The InChIKey is QZRZXZOOIOTRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F13O/c1-2-10-4-3-5-11(8-10)9-31-7-6-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h2-5,8H,1,6-7,9H2.
What are the key properties of 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene?
1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene has a molecular weight of 480.26 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)benzene is sourced from PubChem (CID 100997120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).