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

C14H21F3O4 — CID 59741551

IUPACmethyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
SMILESCOC(=O)C(C)(F)C(F)(F)C1OC2CCCCC2OC1C
InChIInChI=1S/C14H21F3O4/c1-8-11(14(16,17)13(2,15)12(18)19-3)21-10-7-5-4-6-9(10)20-8/h8-11H,4-7H2,1-3H3
InChIKeyBOVWWSYOPDRNAJ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.64
Rot. Bonds3

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

methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate (PubChem CID 59741551) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
PubChem CID59741551
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Namemethyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
SMILESCOC(=O)C(C)(F)C(F)(F)C1OC2CCCCC2OC1C
InChIInChI=1S/C14H21F3O4/c1-8-11(14(16,17)13(2,15)12(18)19-3)21-10-7-5-4-6-9(10)20-8/h8-11H,4-7H2,1-3H3
InChIKeyBOVWWSYOPDRNAJ-UHFFFAOYSA-N
XLogP2.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
The IUPAC name of methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate (CID 59741551) is methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate.
What is the SMILES notation for methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
The canonical SMILES for methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate is COC(=O)C(C)(F)C(F)(F)C1OC2CCCCC2OC1C.
What is the InChIKey of methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
The InChIKey is BOVWWSYOPDRNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-8-11(14(16,17)13(2,15)12(18)19-3)21-10-7-5-4-6-9(10)20-8/h8-11H,4-7H2,1-3H3.
What are the key properties of methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate has a molecular weight of 310.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,3-trifluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate is sourced from PubChem (CID 59741551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).