5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane

C17H27F3O2 — CID 89343824

IUPAC5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane
SMILESCC1CCC(C2COC(C3CC(F)C(F)[C@@H](F)C3)OC2)CC1
InChIInChI=1S/C17H27F3O2/c1-10-2-4-11(5-3-10)13-8-21-17(22-9-13)12-6-14(18)16(20)15(19)7-12/h10-17H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1
InChIKeyQLPCCXSBXBYIJB-TWIUWELCSA-N
MW320.39 g/mol
LogP4.23
Rot. Bonds2

About 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane

5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane (PubChem CID 89343824) has the molecular formula C17H27F3O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane
PubChem CID89343824
Molecular FormulaC17H27F3O2
Molecular Weight320.39 g/mol
Exact Mass320.20
IUPAC Name5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane
SMILESCC1CCC(C2COC(C3CC(F)C(F)[C@@H](F)C3)OC2)CC1
InChIInChI=1S/C17H27F3O2/c1-10-2-4-11(5-3-10)13-8-21-17(22-9-13)12-6-14(18)16(20)15(19)7-12/h10-17H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1
InChIKeyQLPCCXSBXBYIJB-TWIUWELCSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane?
The IUPAC name of 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane (CID 89343824) is 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane is CC1CCC(C2COC(C3CC(F)C(F)[C@@H](F)C3)OC2)CC1.
What is the InChIKey of 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane?
The InChIKey is QLPCCXSBXBYIJB-TWIUWELCSA-N. The full InChI is InChI=1S/C17H27F3O2/c1-10-2-4-11(5-3-10)13-8-21-17(22-9-13)12-6-14(18)16(20)15(19)7-12/h10-17H,2-9H2,1H3/t10?,11?,12?,13?,14-,15?,16?,17?/m0/s1.
What are the key properties of 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane?
5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane has a molecular weight of 320.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylcyclohexyl)-2-[(3S)-3,4,5-trifluorocyclohexyl]-1,3-dioxane is sourced from PubChem (CID 89343824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).