2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane

C20H17F3O2 — CID 59121361

IUPAC2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane
SMILESFc1cc2c(ccc3cc(CCC4OCCCO4)ccc32)c(F)c1F
InChIInChI=1S/C20H17F3O2/c21-17-11-16-14-5-2-12(3-7-18-24-8-1-9-25-18)10-13(14)4-6-15(16)19(22)20(17)23/h2,4-6,10-11,18H,1,3,7-9H2
InChIKeyYWKNHPDYSQPJHJ-UHFFFAOYSA-N
MW346.35 g/mol
LogP5.11
Rot. Bonds3

About 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane

2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane (PubChem CID 59121361) has the molecular formula C20H17F3O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane
PubChem CID59121361
Molecular FormulaC20H17F3O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Name2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane
SMILESFc1cc2c(ccc3cc(CCC4OCCCO4)ccc32)c(F)c1F
InChIInChI=1S/C20H17F3O2/c21-17-11-16-14-5-2-12(3-7-18-24-8-1-9-25-18)10-13(14)4-6-15(16)19(22)20(17)23/h2,4-6,10-11,18H,1,3,7-9H2
InChIKeyYWKNHPDYSQPJHJ-UHFFFAOYSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane?
The IUPAC name of 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane (CID 59121361) is 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane is Fc1cc2c(ccc3cc(CCC4OCCCO4)ccc32)c(F)c1F.
What is the InChIKey of 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane?
The InChIKey is YWKNHPDYSQPJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O2/c21-17-11-16-14-5-2-12(3-7-18-24-8-1-9-25-18)10-13(14)4-6-15(16)19(22)20(17)23/h2,4-6,10-11,18H,1,3,7-9H2.
What are the key properties of 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane?
2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane has a molecular weight of 346.35 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7,8-trifluorophenanthren-2-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 59121361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).