2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate

C12H19F3O4 — CID 59741550

IUPAC2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate
SMILESCC1OC(C)C(CCC(=O)OCC(F)(F)F)OC1C
InChIInChI=1S/C12H19F3O4/c1-7-8(2)19-10(9(3)18-7)4-5-11(16)17-6-12(13,14)15/h7-10H,4-6H2,1-3H3
InChIKeyDEBBDJYHDMQNOZ-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.45
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate

2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate (PubChem CID 59741550) has the molecular formula C12H19F3O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate
PubChem CID59741550
Molecular FormulaC12H19F3O4
Molecular Weight284.27 g/mol
Exact Mass284.12
IUPAC Name2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate
SMILESCC1OC(C)C(CCC(=O)OCC(F)(F)F)OC1C
InChIInChI=1S/C12H19F3O4/c1-7-8(2)19-10(9(3)18-7)4-5-11(16)17-6-12(13,14)15/h7-10H,4-6H2,1-3H3
InChIKeyDEBBDJYHDMQNOZ-UHFFFAOYSA-N
XLogP2.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate (CID 59741550) is 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate is CC1OC(C)C(CCC(=O)OCC(F)(F)F)OC1C.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate?
The InChIKey is DEBBDJYHDMQNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4/c1-7-8(2)19-10(9(3)18-7)4-5-11(16)17-6-12(13,14)15/h7-10H,4-6H2,1-3H3.
What are the key properties of 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate?
2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate has a molecular weight of 284.27 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(3,5,6-trimethyl-1,4-dioxan-2-yl)propanoate is sourced from PubChem (CID 59741550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).