1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene

C18H16F12O4 — CID 21051691

IUPAC1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene
SMILESC=Cc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C18H16F12O4/c1-4-10-5-11(13(15(19,20)21,16(22,23)24)33-8-31-2)7-12(6-10)14(17(25,26)27,18(28,29)30)34-9-32-3/h4-7H,1,8-9H2,2-3H3
InChIKeyQWDDVONXPPYBGZ-UHFFFAOYSA-N
MW524.30 g/mol
LogP6.21
Rot. Bonds9

About 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene

1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene (PubChem CID 21051691) has the molecular formula C18H16F12O4 and a molecular weight of 524.30 g/mol. Its IUPAC name is 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene
PubChem CID21051691
Molecular FormulaC18H16F12O4
Molecular Weight524.30 g/mol
Exact Mass524.09
IUPAC Name1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene
SMILESC=Cc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C18H16F12O4/c1-4-10-5-11(13(15(19,20)21,16(22,23)24)33-8-31-2)7-12(6-10)14(17(25,26)27,18(28,29)30)34-9-32-3/h4-7H,1,8-9H2,2-3H3
InChIKeyQWDDVONXPPYBGZ-UHFFFAOYSA-N
XLogP6.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.30
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene?
The IUPAC name of 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene (CID 21051691) is 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene.
What is the SMILES notation for 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene?
The canonical SMILES for 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene is C=Cc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)cc(C(OCOC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene?
The InChIKey is QWDDVONXPPYBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F12O4/c1-4-10-5-11(13(15(19,20)21,16(22,23)24)33-8-31-2)7-12(6-10)14(17(25,26)27,18(28,29)30)34-9-32-3/h4-7H,1,8-9H2,2-3H3.
What are the key properties of 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene?
1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene has a molecular weight of 524.30 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]benzene is sourced from PubChem (CID 21051691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).