5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane

C20H21F3O2 — CID 166662193

IUPAC5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
SMILESCCC1COC(CCc2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/C20H21F3O2/c1-2-13-11-24-19(25-12-13)8-5-14-3-6-15(7-4-14)16-9-17(21)20(23)18(22)10-16/h3-4,6-7,9-10,13,19H,2,5,8,11-12H2,1H3
InChIKeyMFMOBECCTPCVRF-UHFFFAOYSA-N
MW350.38 g/mol
LogP5.10
Rot. Bonds5

About 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane

5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane (PubChem CID 166662193) has the molecular formula C20H21F3O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
PubChem CID166662193
Molecular FormulaC20H21F3O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane
SMILESCCC1COC(CCc2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1
InChIInChI=1S/C20H21F3O2/c1-2-13-11-24-19(25-12-13)8-5-14-3-6-15(7-4-14)16-9-17(21)20(23)18(22)10-16/h3-4,6-7,9-10,13,19H,2,5,8,11-12H2,1H3
InChIKeyMFMOBECCTPCVRF-UHFFFAOYSA-N
XLogP5.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20653778
5-propyl-2-[2-(3,4,5-trifluorophenyl)ethyl]-1,3-dioxane
CID 20656959
5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139873146
2-[2-[4-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]phenyl]ethyl]-5-ethoxy-1,3-dioxane
CID 20653777
ethyl-[4-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]cyclohexyl]silane
CID 123749784
2-[4-[3,5-difluoro-4-[(3,4,5-trifluorophenyl)methoxy]phenyl]phenyl]-5-ethyl-1,3-dioxane
CID 130191378
2-[2-[4-[4-[2-(1,3-dioxolan-2-yl)ethyl]-3-fluorophenyl]phenyl]ethyl]-1,3-dioxolane
CID 155139396
4-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2-difluorobenzene
CID 14993447
2-[2-[4-(4-chlorophenyl)-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656655
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
2-[2-[3-chloro-4-(3,4-difluorophenyl)-5-fluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656599
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane?
The IUPAC name of 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane (CID 166662193) is 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane.
What is the SMILES notation for 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane?
The canonical SMILES for 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane is CCC1COC(CCc2ccc(-c3cc(F)c(F)c(F)c3)cc2)OC1.
What is the InChIKey of 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane?
The InChIKey is MFMOBECCTPCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2/c1-2-13-11-24-19(25-12-13)8-5-14-3-6-15(7-4-14)16-9-17(21)20(23)18(22)10-16/h3-4,6-7,9-10,13,19H,2,5,8,11-12H2,1H3.
What are the key properties of 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane?
5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane has a molecular weight of 350.38 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 166662193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).