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

C22H27F7O3 — CID 21134568

IUPAC2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(CCc3ccc(OC(F)C(F)(F)C(F)(F)F)c(F)c3)OC2)CC1
InChIInChI=1S/C22H27F7O3/c1-13-2-6-15(7-3-13)16-11-30-19(31-12-16)9-5-14-4-8-18(17(23)10-14)32-20(24)21(25,26)22(27,28)29/h4,8,10,13,15-16,19-20H,2-3,5-7,9,11-12H2,1H3
InChIKeyJNUDTUKQINKDBI-UHFFFAOYSA-N
MW472.44 g/mol
LogP6.45
Rot. Bonds7

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

2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane (PubChem CID 21134568) has the molecular formula C22H27F7O3 and a molecular weight of 472.44 g/mol. Its IUPAC name is 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane
PubChem CID21134568
Molecular FormulaC22H27F7O3
Molecular Weight472.44 g/mol
Exact Mass472.18
IUPAC Name2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane
SMILESCC1CCC(C2COC(CCc3ccc(OC(F)C(F)(F)C(F)(F)F)c(F)c3)OC2)CC1
InChIInChI=1S/C22H27F7O3/c1-13-2-6-15(7-3-13)16-11-30-19(31-12-16)9-5-14-4-8-18(17(23)10-14)32-20(24)21(25,26)22(27,28)29/h4,8,10,13,15-16,19-20H,2-3,5-7,9,11-12H2,1H3
InChIKeyJNUDTUKQINKDBI-UHFFFAOYSA-N
XLogP6.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.44
LogP ≤ 56.45
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-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The IUPAC name of 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane (CID 21134568) is 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane is CC1CCC(C2COC(CCc3ccc(OC(F)C(F)(F)C(F)(F)F)c(F)c3)OC2)CC1.
What is the InChIKey of 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
The InChIKey is JNUDTUKQINKDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F7O3/c1-13-2-6-15(7-3-13)16-11-30-19(31-12-16)9-5-14-4-8-18(17(23)10-14)32-20(24)21(25,26)22(27,28)29/h4,8,10,13,15-16,19-20H,2-3,5-7,9,11-12H2,1H3.
What are the key properties of 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane?
2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane has a molecular weight of 472.44 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-4-(1,2,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-5-(4-methylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 21134568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).