1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene

C15H13F9O — CID 19068384

IUPAC1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene
SMILESC=Cc1ccccc1COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F9O/c1-2-10-5-3-4-6-11(10)9-25-8-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h2-6H,1,7-9H2
InChIKeyROBIXJOHHPYXJY-UHFFFAOYSA-N
MW380.25 g/mol
LogP5.70
Rot. Bonds8

About 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene

1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene (PubChem CID 19068384) has the molecular formula C15H13F9O and a molecular weight of 380.25 g/mol. Its IUPAC name is 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene.

Molecular Properties

Compound Name1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene
PubChem CID19068384
Molecular FormulaC15H13F9O
Molecular Weight380.25 g/mol
Exact Mass380.08
IUPAC Name1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene
SMILESC=Cc1ccccc1COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H13F9O/c1-2-10-5-3-4-6-11(10)9-25-8-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h2-6H,1,7-9H2
InChIKeyROBIXJOHHPYXJY-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.25
LogP ≤ 55.70
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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Related Compounds

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CID 100997120
3-[(2-ethenylphenyl)methoxy]propan-1-ol
CID 22406179
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-11-prop-2-enoxyundecane
CID 101145950
diphenylphosphane;1-ethenyl-2-[(2-ethenylphenyl)methoxymethyl]benzene
CID 155410211
1-ethenyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanylmethyl)benzene
CID 134248883
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-[2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 163325065
[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol
CID 88959663
1-ethenyl-2-(1-fluoroprop-2-enoxymethyl)benzene
CID 70006726
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
ethane;1-ethenyl-2-ethylbenzene;1,1,1-trifluoroethane
CID 145463333
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-hex-5-enoxydodecane
CID 142741277

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene?
The IUPAC name of 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene (CID 19068384) is 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene.
What is the SMILES notation for 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene?
The canonical SMILES for 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene is C=Cc1ccccc1COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene?
The InChIKey is ROBIXJOHHPYXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F9O/c1-2-10-5-3-4-6-11(10)9-25-8-7-12(16,17)13(18,19)14(20,21)15(22,23)24/h2-6H,1,7-9H2.
What are the key properties of 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene?
1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene has a molecular weight of 380.25 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexoxymethyl)benzene is sourced from PubChem (CID 19068384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).