methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate

C12H17F5O3 — CID 59552233

IUPACmethoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate
SMILESCCC1CC(C(=O)OCOC)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C12H17F5O3/c1-4-7-5-8(9(18)20-6-19-3)12(16,17)11(7,15)10(2,13)14/h7-8H,4-6H2,1-3H3
InChIKeyXCGZEHUYBOYRRD-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.18
Rot. Bonds5

About methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate

methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate (PubChem CID 59552233) has the molecular formula C12H17F5O3 and a molecular weight of 304.26 g/mol. Its IUPAC name is methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate
PubChem CID59552233
Molecular FormulaC12H17F5O3
Molecular Weight304.26 g/mol
Exact Mass304.11
IUPAC Namemethoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate
SMILESCCC1CC(C(=O)OCOC)C(F)(F)C1(F)C(C)(F)F
InChIInChI=1S/C12H17F5O3/c1-4-7-5-8(9(18)20-6-19-3)12(16,17)11(7,15)10(2,13)14/h7-8H,4-6H2,1-3H3
InChIKeyXCGZEHUYBOYRRD-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
The IUPAC name of methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate (CID 59552233) is methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate.
What is the SMILES notation for methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
The canonical SMILES for methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate is CCC1CC(C(=O)OCOC)C(F)(F)C1(F)C(C)(F)F.
What is the InChIKey of methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
The InChIKey is XCGZEHUYBOYRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O3/c1-4-7-5-8(9(18)20-6-19-3)12(16,17)11(7,15)10(2,13)14/h7-8H,4-6H2,1-3H3.
What are the key properties of methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate?
methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate has a molecular weight of 304.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-(1,1-difluoroethyl)-4-ethyl-2,2,3-trifluorocyclopentane-1-carboxylate is sourced from PubChem (CID 59552233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).