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

C14H21F3O4 — CID 20615295

IUPAC[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C14H21F3O4/c1-2-9-3-5-10(6-4-9)11-7-19-13(20-8-11)21-12(18)14(15,16)17/h9-11,13H,2-8H2,1H3
InChIKeyQASULZYAMKPJRL-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.25
Rot. Bonds3

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

[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 20615295) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
PubChem CID20615295
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C14H21F3O4/c1-2-9-3-5-10(6-4-9)11-7-19-13(20-8-11)21-12(18)14(15,16)17/h9-11,13H,2-8H2,1H3
InChIKeyQASULZYAMKPJRL-UHFFFAOYSA-N
XLogP3.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (CID 20615295) is [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is CCC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is QASULZYAMKPJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-2-9-3-5-10(6-4-9)11-7-19-13(20-8-11)21-12(18)14(15,16)17/h9-11,13H,2-8H2,1H3.
What are the key properties of [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
[5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 310.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).