2,2,2-trifluoroethyl 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

C16H22F6O4 — CID 59741542

IUPAC2,2,2-trifluoroethyl 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
SMILESCC1OC2CCCCC2OC1CC(C)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6O4/c1-9-12(26-11-6-4-3-5-10(11)25-9)7-14(2,16(20,21)22)13(23)24-8-15(17,18)19/h9-12H,3-8H2,1-2H3
InChIKeyDEPNKSGXRCIYAJ-UHFFFAOYSA-N
MW392.34 g/mol
LogP4.17
Rot. Bonds4

About 2,2,2-trifluoroethyl 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

2,2,2-trifluoroethyl 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 59741542) has the molecular formula C16H22F6O4 and a molecular weight of 392.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 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 Name2,2,2-trifluoroethyl 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 CID59741542
Molecular FormulaC16H22F6O4
Molecular Weight392.34 g/mol
Exact Mass392.14
IUPAC Name2,2,2-trifluoroethyl 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
SMILESCC1OC2CCCCC2OC1CC(C)(C(=O)OCC(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H22F6O4/c1-9-12(26-11-6-4-3-5-10(11)25-9)7-14(2,16(20,21)22)13(23)24-8-15(17,18)19/h9-12H,3-8H2,1-2H3
InChIKeyDEPNKSGXRCIYAJ-UHFFFAOYSA-N
XLogP4.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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 59741542) is 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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 2,2,2-trifluoroethyl 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 CC1OC2CCCCC2OC1CC(C)(C(=O)OCC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 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 DEPNKSGXRCIYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F6O4/c1-9-12(26-11-6-4-3-5-10(11)25-9)7-14(2,16(20,21)22)13(23)24-8-15(17,18)19/h9-12H,3-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 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?
2,2,2-trifluoroethyl 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 392.34 g/mol, XLogP of 4.17, 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 3,3,3-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 59741542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).