5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane

C20H27F3O2 — CID 122500662

IUPAC5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
SMILESCCOCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H27F3O2/c1-2-24-11-13-3-8-19(25-12-13)15-6-4-14(5-7-15)16-9-17(21)20(23)18(22)10-16/h9-10,13-15,19H,2-8,11-12H2,1H3
InChIKeyYADQDGVACDOMDH-UHFFFAOYSA-N
MW356.43 g/mol
LogP5.21
Rot. Bonds5

About 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane

5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane (PubChem CID 122500662) has the molecular formula C20H27F3O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane.

Molecular Properties

Compound Name5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
PubChem CID122500662
Molecular FormulaC20H27F3O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane
SMILESCCOCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H27F3O2/c1-2-24-11-13-3-8-19(25-12-13)15-6-4-14(5-7-15)16-9-17(21)20(23)18(22)10-16/h9-10,13-15,19H,2-8,11-12H2,1H3
InChIKeyYADQDGVACDOMDH-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The IUPAC name of 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane (CID 122500662) is 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane.
What is the SMILES notation for 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The canonical SMILES for 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane is CCOCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
The InChIKey is YADQDGVACDOMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O2/c1-2-24-11-13-3-8-19(25-12-13)15-6-4-14(5-7-15)16-9-17(21)20(23)18(22)10-16/h9-10,13-15,19H,2-8,11-12H2,1H3.
What are the key properties of 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane?
5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane has a molecular weight of 356.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]oxane is sourced from PubChem (CID 122500662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).