2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

C22H25F7O3 — CID 23530186

IUPAC2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESC=C(c1ccc(OC(F)C(F)(F)C(F)(F)F)c(F)c1)C1OCC(C2CCC(C)CC2)CO1
InChIInChI=1S/C22H25F7O3/c1-12-3-5-14(6-4-12)16-10-30-19(31-11-16)13(2)15-7-8-18(17(23)9-15)32-20(24)21(25,26)22(27,28)29/h7-9,12,14,16,19-20H,2-6,10-11H2,1H3
InChIKeyFAENHKNXQSXRTP-UHFFFAOYSA-N
MW470.43 g/mol
LogP6.53
Rot. Bonds6

About 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane

2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (PubChem CID 23530186) has the molecular formula C22H25F7O3 and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
PubChem CID23530186
Molecular FormulaC22H25F7O3
Molecular Weight470.43 g/mol
Exact Mass470.17
IUPAC Name2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESC=C(c1ccc(OC(F)C(F)(F)C(F)(F)F)c(F)c1)C1OCC(C2CCC(C)CC2)CO1
InChIInChI=1S/C22H25F7O3/c1-12-3-5-14(6-4-12)16-10-30-19(31-11-16)13(2)15-7-8-18(17(23)9-15)32-20(24)21(25,26)22(27,28)29/h7-9,12,14,16,19-20H,2-6,10-11H2,1H3
InChIKeyFAENHKNXQSXRTP-UHFFFAOYSA-N
XLogP6.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane (CID 23530186) is 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is C=C(c1ccc(OC(F)C(F)(F)C(F)(F)F)c(F)c1)C1OCC(C2CCC(C)CC2)CO1.
What is the InChIKey of 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The InChIKey is FAENHKNXQSXRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F7O3/c1-12-3-5-14(6-4-12)16-10-30-19(31-11-16)13(2)15-7-8-18(17(23)9-15)32-20(24)21(25,26)22(27,28)29/h7-9,12,14,16,19-20H,2-6,10-11H2,1H3.
What are the key properties of 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane has a molecular weight of 470.43 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]-5-(4-methylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 23530186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).