5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane

C22H37F3O2 — CID 19763107

IUPAC5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2COC(C3CCC(C(F)(F)F)CC3)OC2)CC1
InChIInChI=1S/C22H37F3O2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-26-21(27-15-19)18-10-12-20(13-11-18)22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyHFZDZTQTXZXGDL-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.73
Rot. Bonds6

About 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane

5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane (PubChem CID 19763107) has the molecular formula C22H37F3O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane
PubChem CID19763107
Molecular FormulaC22H37F3O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2COC(C3CCC(C(F)(F)F)CC3)OC2)CC1
InChIInChI=1S/C22H37F3O2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-26-21(27-15-19)18-10-12-20(13-11-18)22(23,24)25/h16-21H,2-15H2,1H3
InChIKeyHFZDZTQTXZXGDL-UHFFFAOYSA-N
XLogP6.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane (CID 19763107) is 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane is CCCCCC1CCC(C2COC(C3CCC(C(F)(F)F)CC3)OC2)CC1.
What is the InChIKey of 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane?
The InChIKey is HFZDZTQTXZXGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-26-21(27-15-19)18-10-12-20(13-11-18)22(23,24)25/h16-21H,2-15H2,1H3.
What are the key properties of 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane?
5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane has a molecular weight of 390.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylcyclohexyl)-2-[4-(trifluoromethyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 19763107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).