bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate

C15H21F5O6 — CID 59552225

IUPACbis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate
SMILESCOCOC(=O)C1(C(=O)OCOC)CC(C)CC(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C15H21F5O6/c1-9-5-13(10(21)25-7-23-3,11(22)26-8-24-4)15(19,20)14(18,6-9)12(2,16)17/h9H,5-8H2,1-4H3
InChIKeyYDVKBHUBKLTKTE-UHFFFAOYSA-N
MW392.32 g/mol
LogP2.70
Rot. Bonds7

About bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate

bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate (PubChem CID 59552225) has the molecular formula C15H21F5O6 and a molecular weight of 392.32 g/mol. Its IUPAC name is bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate
PubChem CID59552225
Molecular FormulaC15H21F5O6
Molecular Weight392.32 g/mol
Exact Mass392.13
IUPAC Namebis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate
SMILESCOCOC(=O)C1(C(=O)OCOC)CC(C)CC(F)(C(C)(F)F)C1(F)F
InChIInChI=1S/C15H21F5O6/c1-9-5-13(10(21)25-7-23-3,11(22)26-8-24-4)15(19,20)14(18,6-9)12(2,16)17/h9H,5-8H2,1-4H3
InChIKeyYDVKBHUBKLTKTE-UHFFFAOYSA-N
XLogP2.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate?
The IUPAC name of bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate (CID 59552225) is bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate is COCOC(=O)C1(C(=O)OCOC)CC(C)CC(F)(C(C)(F)F)C1(F)F.
What is the InChIKey of bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate?
The InChIKey is YDVKBHUBKLTKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F5O6/c1-9-5-13(10(21)25-7-23-3,11(22)26-8-24-4)15(19,20)14(18,6-9)12(2,16)17/h9H,5-8H2,1-4H3.
What are the key properties of bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate?
bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate has a molecular weight of 392.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methoxymethyl) 3-(1,1-difluoroethyl)-2,2,3-trifluoro-5-methylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 59552225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).