methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate

C13H14ClFO3 — CID 103272581

IUPACmethyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(Oc2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C13H14ClFO3/c1-17-12(16)8-13(5-2-6-13)18-9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyPFUKFGXDJYQXLR-UHFFFAOYSA-N
MW272.70 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate

methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate (PubChem CID 103272581) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate
PubChem CID103272581
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Namemethyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate
SMILESCOC(=O)CC1(Oc2ccc(F)c(Cl)c2)CCC1
InChIInChI=1S/C13H14ClFO3/c1-17-12(16)8-13(5-2-6-13)18-9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3
InChIKeyPFUKFGXDJYQXLR-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate?
The IUPAC name of methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate (CID 103272581) is methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate.
What is the SMILES notation for methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate?
The canonical SMILES for methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate is COC(=O)CC1(Oc2ccc(F)c(Cl)c2)CCC1.
What is the InChIKey of methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate?
The InChIKey is PFUKFGXDJYQXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO3/c1-17-12(16)8-13(5-2-6-13)18-9-3-4-11(15)10(14)7-9/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate?
methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate has a molecular weight of 272.70 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-chloro-4-fluorophenoxy)cyclobutyl]acetate is sourced from PubChem (CID 103272581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).