methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate

C12H18F2O5 — CID 58114686

IUPACmethoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
SMILESCOCOC(=O)C1CCC(OC(=O)C(C)(F)F)CC1
InChIInChI=1S/C12H18F2O5/c1-12(13,14)11(16)19-9-5-3-8(4-6-9)10(15)18-7-17-2/h8-9H,3-7H2,1-2H3
InChIKeyVFNIVHVOPOHFTK-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.89
Rot. Bonds5

About methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate

methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate (PubChem CID 58114686) has the molecular formula C12H18F2O5 and a molecular weight of 280.27 g/mol. Its IUPAC name is methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
PubChem CID58114686
Molecular FormulaC12H18F2O5
Molecular Weight280.27 g/mol
Exact Mass280.11
IUPAC Namemethoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate
SMILESCOCOC(=O)C1CCC(OC(=O)C(C)(F)F)CC1
InChIInChI=1S/C12H18F2O5/c1-12(13,14)11(16)19-9-5-3-8(4-6-9)10(15)18-7-17-2/h8-9H,3-7H2,1-2H3
InChIKeyVFNIVHVOPOHFTK-UHFFFAOYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
The IUPAC name of methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate (CID 58114686) is methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate is COCOC(=O)C1CCC(OC(=O)C(C)(F)F)CC1.
What is the InChIKey of methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
The InChIKey is VFNIVHVOPOHFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O5/c1-12(13,14)11(16)19-9-5-3-8(4-6-9)10(15)18-7-17-2/h8-9H,3-7H2,1-2H3.
What are the key properties of methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate?
methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate has a molecular weight of 280.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 4-(2,2-difluoropropanoyloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 58114686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).