[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate

C17H27F3O4 — CID 162548246

IUPAC[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCCCCC1CCC(C2COC(COC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C17H27F3O4/c1-2-3-4-12-5-7-13(8-6-12)14-9-22-15(23-10-14)11-24-16(21)17(18,19)20/h12-15H,2-11H2,1H3
InChIKeyAZLCWQCOQCPNPS-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.08
Rot. Bonds6

About [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate

[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 162548246) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
PubChem CID162548246
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate
SMILESCCCCC1CCC(C2COC(COC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C17H27F3O4/c1-2-3-4-12-5-7-13(8-6-12)14-9-22-15(23-10-14)11-24-16(21)17(18,19)20/h12-15H,2-11H2,1H3
InChIKeyAZLCWQCOQCPNPS-UHFFFAOYSA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615200
[5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615279
5-[4-(4-butylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)oxane
CID 154524317
5-(4-butylcyclohexyl)-2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhepta-2,4-dien-2-yl]oxymethyl]oxane
CID 143889647
2-[[(2Z,4Z)-3,4-difluoro-5-methoxyhexa-2,4-dien-2-yl]oxymethyl]-5-(4-pentylcyclohexyl)oxane
CID 143889349
[(2S,5R)-5-aminooxan-2-yl]methyl 2,2,2-trifluoroacetate
CID 175375522
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
1-butyl-4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 58665471
diethyl 2-(5-butyl-1,3-dioxan-2-yl)propanedioate
CID 22378551
1-butyl-4-[4-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 23534799
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
CID 20599934
5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
CID 20599988

Frequently Asked Questions

What is the IUPAC name of [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate (CID 162548246) is [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate is CCCCC1CCC(C2COC(COC(=O)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is AZLCWQCOQCPNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-2-3-4-12-5-7-13(8-6-12)14-9-22-15(23-10-14)11-24-16(21)17(18,19)20/h12-15H,2-11H2,1H3.
What are the key properties of [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate?
[5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 352.39 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 162548246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).