methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate

C12H14ClFO3 — CID 79622181

IUPACmethyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFO3/c1-12(2,11(15)16-3)7-17-10-5-4-8(14)6-9(10)13/h4-6H,7H2,1-3H3
InChIKeyUSNGZOLUEXRVIQ-UHFFFAOYSA-N
MW260.69 g/mol
LogP3.06
Rot. Bonds4

About methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate

methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate (PubChem CID 79622181) has the molecular formula C12H14ClFO3 and a molecular weight of 260.69 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
PubChem CID79622181
Molecular FormulaC12H14ClFO3
Molecular Weight260.69 g/mol
Exact Mass260.06
IUPAC Namemethyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFO3/c1-12(2,11(15)16-3)7-17-10-5-4-8(14)6-9(10)13/h4-6H,7H2,1-3H3
InChIKeyUSNGZOLUEXRVIQ-UHFFFAOYSA-N
XLogP3.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.69
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
methyl 3-(2-chloro-4-fluoroanilino)-2,2-dimethylpropanoate
CID 79623625
methyl 3-[5-fluoro-2-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 79629302
2-(2-chloro-4-fluorophenoxy)acetohydrazide
CID 3818760
2-(2-chloro-4-fluorophenoxy)-N-methoxy-N-methylacetamide
CID 60652409
methyl N-[2-(2-chloro-4-fluorophenoxy)ethyl]carbamate
CID 113102971
2-(2-chloro-4-fluorophenoxy)-N-(4-methylphenyl)acetamide
CID 9402450
2-(2-chloro-4-fluorophenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)acetamide
CID 64557969
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
1-(2-chloro-4-fluorophenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66335048
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 9428452
N-tert-butyl-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]-methylamino]acetamide
CID 18118150

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate (CID 79622181) is methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(F)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate?
The InChIKey is USNGZOLUEXRVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3/c1-12(2,11(15)16-3)7-17-10-5-4-8(14)6-9(10)13/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate?
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate has a molecular weight of 260.69 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 79622181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).