5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane

C20H27F3O — CID 90909079

IUPAC5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane
SMILESCC1CCC(C2CCC(C(C)c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H27F3O/c1-12-3-8-19(24-11-12)15-6-4-14(5-7-15)13(2)16-9-17(21)20(23)18(22)10-16/h9-10,12-15,19H,3-8,11H2,1-2H3
InChIKeySWAJIUXTVZRNJN-UHFFFAOYSA-N
MW340.43 g/mol
LogP5.83
Rot. Bonds3

About 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane

5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane (PubChem CID 90909079) has the molecular formula C20H27F3O and a molecular weight of 340.43 g/mol. Its IUPAC name is 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane
PubChem CID90909079
Molecular FormulaC20H27F3O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane
SMILESCC1CCC(C2CCC(C(C)c3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C20H27F3O/c1-12-3-8-19(24-11-12)15-6-4-14(5-7-15)13(2)16-9-17(21)20(23)18(22)10-16/h9-10,12-15,19H,3-8,11H2,1-2H3
InChIKeySWAJIUXTVZRNJN-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane?
The IUPAC name of 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane (CID 90909079) is 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane.
What is the SMILES notation for 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane?
The canonical SMILES for 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane is CC1CCC(C2CCC(C(C)c3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane?
The InChIKey is SWAJIUXTVZRNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3O/c1-12-3-8-19(24-11-12)15-6-4-14(5-7-15)13(2)16-9-17(21)20(23)18(22)10-16/h9-10,12-15,19H,3-8,11H2,1-2H3.
What are the key properties of 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane?
5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane has a molecular weight of 340.43 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[1-(3,4,5-trifluorophenyl)ethyl]cyclohexyl]oxane is sourced from PubChem (CID 90909079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).