methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate

C15H23F3O4 — CID 59741579

IUPACmethyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
SMILESCOC(=O)C(C)(CC1OC2CCCCC2OC1C)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-9-12(22-11-7-5-4-6-10(11)21-9)8-14(2,13(19)20-3)15(16,17)18/h9-12H,4-8H2,1-3H3
InChIKeyFUNUQVQIVCGMGI-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.23
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate

methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate (PubChem CID 59741579) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
PubChem CID59741579
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Namemethyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate
SMILESCOC(=O)C(C)(CC1OC2CCCCC2OC1C)C(F)(F)F
InChIInChI=1S/C15H23F3O4/c1-9-12(22-11-7-5-4-6-10(11)21-9)8-14(2,13(19)20-3)15(16,17)18/h9-12H,4-8H2,1-3H3
InChIKeyFUNUQVQIVCGMGI-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate (CID 59741579) is methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate is COC(=O)C(C)(CC1OC2CCCCC2OC1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
The InChIKey is FUNUQVQIVCGMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-9-12(22-11-7-5-4-6-10(11)21-9)8-14(2,13(19)20-3)15(16,17)18/h9-12H,4-8H2,1-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate?
methyl 3,3,3-trifluoro-2-methyl-2-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate has a molecular weight of 324.34 g/mol, XLogP of 3.23, 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-[(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)methyl]propanoate is sourced from PubChem (CID 59741579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).