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

C15H22F4O4 — CID 59741541

IUPAC2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
SMILESCC1OC2CCCCC2OC1CC(C)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H22F4O4/c1-9-12(23-11-6-4-3-5-10(11)22-9)7-14(2,16)13(20)21-8-15(17,18)19/h9-12H,3-8H2,1-2H3
InChIKeyPSBRILRTVSOBJX-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.33
Rot. Bonds4

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

2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate (PubChem CID 59741541) has the molecular formula C15H22F4O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
PubChem CID59741541
Molecular FormulaC15H22F4O4
Molecular Weight342.33 g/mol
Exact Mass342.15
IUPAC Name2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate
SMILESCC1OC2CCCCC2OC1CC(C)(F)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H22F4O4/c1-9-12(23-11-6-4-3-5-10(11)22-9)7-14(2,16)13(20)21-8-15(17,18)19/h9-12H,3-8H2,1-2H3
InChIKeyPSBRILRTVSOBJX-UHFFFAOYSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 2-fluoro-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 2,2,2-trifluoroethyl 2-fluoro-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 2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate (CID 59741541) is 2,2,2-trifluoroethyl 2-fluoro-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 2,2,2-trifluoroethyl 2-fluoro-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 2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate is CC1OC2CCCCC2OC1CC(C)(F)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
The InChIKey is PSBRILRTVSOBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O4/c1-9-12(23-11-6-4-3-5-10(11)22-9)7-14(2,16)13(20)21-8-15(17,18)19/h9-12H,3-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-fluoro-2-methyl-3-(2-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-3-yl)propanoate?
2,2,2-trifluoroethyl 2-fluoro-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 342.33 g/mol, XLogP of 3.33, 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 2-fluoro-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 59741541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).