5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine

C24H33F3O2 — CID 152700009

IUPAC5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine
SMILESCC1(C)OC=C(CCc2ccc(CCCC3CCCCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C24H33F3O2/c1-23(2)28-16-20(17-29-23)12-11-19-13-14-21(22(15-19)24(25,26)27)10-6-9-18-7-4-3-5-8-18/h13-16,18H,3-12,17H2,1-2H3
InChIKeyZRJKNGMXJLMJEK-UHFFFAOYSA-N
MW410.52 g/mol
LogP7.21
Rot. Bonds7

About 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine

5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine (PubChem CID 152700009) has the molecular formula C24H33F3O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine.

Molecular Properties

Compound Name5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine
PubChem CID152700009
Molecular FormulaC24H33F3O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine
SMILESCC1(C)OC=C(CCc2ccc(CCCC3CCCCC3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C24H33F3O2/c1-23(2)28-16-20(17-29-23)12-11-19-13-14-21(22(15-19)24(25,26)27)10-6-9-18-7-4-3-5-8-18/h13-16,18H,3-12,17H2,1-2H3
InChIKeyZRJKNGMXJLMJEK-UHFFFAOYSA-N
XLogP7.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine?
The IUPAC name of 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine (CID 152700009) is 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine.
What is the SMILES notation for 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine?
The canonical SMILES for 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine is CC1(C)OC=C(CCc2ccc(CCCC3CCCCC3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine?
The InChIKey is ZRJKNGMXJLMJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3O2/c1-23(2)28-16-20(17-29-23)12-11-19-13-14-21(22(15-19)24(25,26)27)10-6-9-18-7-4-3-5-8-18/h13-16,18H,3-12,17H2,1-2H3.
What are the key properties of 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine?
5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine has a molecular weight of 410.52 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-cyclohexylpropyl)-3-(trifluoromethyl)phenyl]ethyl]-2,2-dimethyl-4H-1,3-dioxine is sourced from PubChem (CID 152700009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).