methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate

C11H17F3O4 — CID 59741590

IUPACmethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
SMILESCOC(=O)C(C)(CC1OCCOC1C)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-7-8(18-5-4-17-7)6-10(2,9(15)16-3)11(12,13)14/h7-8H,4-6H2,1-3H3
InChIKeyRBEUZCIVNLWWFH-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.92
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate

methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate (PubChem CID 59741590) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
PubChem CID59741590
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Namemethyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate
SMILESCOC(=O)C(C)(CC1OCCOC1C)C(F)(F)F
InChIInChI=1S/C11H17F3O4/c1-7-8(18-5-4-17-7)6-10(2,9(15)16-3)11(12,13)14/h7-8H,4-6H2,1-3H3
InChIKeyRBEUZCIVNLWWFH-UHFFFAOYSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate (CID 59741590) is methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate is COC(=O)C(C)(CC1OCCOC1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
The InChIKey is RBEUZCIVNLWWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-7-8(18-5-4-17-7)6-10(2,9(15)16-3)11(12,13)14/h7-8H,4-6H2,1-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate?
methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate has a molecular weight of 270.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-methyl-2-[(3-methyl-1,4-dioxan-2-yl)methyl]propanoate is sourced from PubChem (CID 59741590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).