methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate

C11H17F3O3 — CID 103272833

IUPACmethyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(OCCCC(F)(F)F)CCC1
InChIInChI=1S/C11H17F3O3/c1-16-9(15)8-10(4-2-5-10)17-7-3-6-11(12,13)14/h2-8H2,1H3
InChIKeyBMZBYBZUCVLMSX-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate

methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate (PubChem CID 103272833) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate
PubChem CID103272833
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Namemethyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(OCCCC(F)(F)F)CCC1
InChIInChI=1S/C11H17F3O3/c1-16-9(15)8-10(4-2-5-10)17-7-3-6-11(12,13)14/h2-8H2,1H3
InChIKeyBMZBYBZUCVLMSX-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate (CID 103272833) is methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate is COC(=O)CC1(OCCCC(F)(F)F)CCC1.
What is the InChIKey of methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate?
The InChIKey is BMZBYBZUCVLMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-16-9(15)8-10(4-2-5-10)17-7-3-6-11(12,13)14/h2-8H2,1H3.
What are the key properties of methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate?
methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate has a molecular weight of 254.25 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4,4,4-trifluorobutoxy)cyclobutyl]acetate is sourced from PubChem (CID 103272833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).