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

C15H22F4O4 — CID 20615279

IUPAC[5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1OCC(C2CCC(CCCF)CC2)CO1)C(F)(F)F
InChIInChI=1S/C15H22F4O4/c16-7-1-2-10-3-5-11(6-4-10)12-8-21-14(22-9-12)23-13(20)15(17,18)19/h10-12,14H,1-9H2
InChIKeyXOPRTQHJFHSOSX-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.59
Rot. Bonds5

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

[5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 20615279) has the molecular formula C15H22F4O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
PubChem CID20615279
Molecular FormulaC15H22F4O4
Molecular Weight342.33 g/mol
Exact Mass342.15
IUPAC Name[5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(OC1OCC(C2CCC(CCCF)CC2)CO1)C(F)(F)F
InChIInChI=1S/C15H22F4O4/c16-7-1-2-10-3-5-11(6-4-10)12-8-21-14(22-9-12)23-13(20)15(17,18)19/h10-12,14H,1-9H2
InChIKeyXOPRTQHJFHSOSX-UHFFFAOYSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (CID 20615279) is [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is O=C(OC1OCC(C2CCC(CCCF)CC2)CO1)C(F)(F)F.
What is the InChIKey of [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is XOPRTQHJFHSOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O4/c16-7-1-2-10-3-5-11(6-4-10)12-8-21-14(22-9-12)23-13(20)15(17,18)19/h10-12,14H,1-9H2.
What are the key properties of [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
[5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 342.33 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).