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

C15H21F5O4 — CID 20615273

IUPAC[5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(F)(F)CC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C15H21F5O4/c1-14(16,17)6-9-2-4-10(5-3-9)11-7-22-13(23-8-11)24-12(21)15(18,19)20/h9-11,13H,2-8H2,1H3
InChIKeyLTXWRPTVPHVLEH-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.89
Rot. Bonds4

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

[5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 20615273) has the molecular formula C15H21F5O4 and a molecular weight of 360.32 g/mol. Its IUPAC name is [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
PubChem CID20615273
Molecular FormulaC15H21F5O4
Molecular Weight360.32 g/mol
Exact Mass360.14
IUPAC Name[5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(F)(F)CC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1
InChIInChI=1S/C15H21F5O4/c1-14(16,17)6-9-2-4-10(5-3-9)11-7-22-13(23-8-11)24-12(21)15(18,19)20/h9-11,13H,2-8H2,1H3
InChIKeyLTXWRPTVPHVLEH-UHFFFAOYSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate (CID 20615273) is [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is CC(F)(F)CC1CCC(C2COC(OC(=O)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is LTXWRPTVPHVLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F5O4/c1-14(16,17)6-9-2-4-10(5-3-9)11-7-22-13(23-8-11)24-12(21)15(18,19)20/h9-11,13H,2-8H2,1H3.
What are the key properties of [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate?
[5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 360.32 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(2,2-difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 20615273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).