methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate

C13H16F2O3 — CID 155428844

IUPACmethyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate
SMILESCCC(F)(F)c1cc(C)ccc1OCC(=O)OC
InChIInChI=1S/C13H16F2O3/c1-4-13(14,15)10-7-9(2)5-6-11(10)18-8-12(16)17-3/h5-7H,4,8H2,1-3H3
InChIKeyCBUGLZKSHZNEPL-UHFFFAOYSA-N
MW258.26 g/mol
LogP3.05
Rot. Bonds5

About methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate

methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate (PubChem CID 155428844) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate
PubChem CID155428844
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Namemethyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate
SMILESCCC(F)(F)c1cc(C)ccc1OCC(=O)OC
InChIInChI=1S/C13H16F2O3/c1-4-13(14,15)10-7-9(2)5-6-11(10)18-8-12(16)17-3/h5-7H,4,8H2,1-3H3
InChIKeyCBUGLZKSHZNEPL-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2,5-dimethylphenoxy)acetate
CID 729953
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
methyl 2-[1,10-bis(2-methoxy-2-oxoethoxy)-6-methylanthracen-2-yl]oxyacetate
CID 18739332
methyl 2-[2-amino-2-(2-ethoxy-5-methylphenyl)ethoxy]acetate
CID 55057129
methyl 2-[4-(2-aminopropyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320686
5-(2-ethoxy-5-methylphenyl)-5,5-difluoro-3-methylpentanoic acid
CID 62942204
ethyl 2-(2-hydroxy-4-methylphenoxy)acetate
CID 67510779
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate?
The IUPAC name of methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate (CID 155428844) is methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate is CCC(F)(F)c1cc(C)ccc1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate?
The InChIKey is CBUGLZKSHZNEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-4-13(14,15)10-7-9(2)5-6-11(10)18-8-12(16)17-3/h5-7H,4,8H2,1-3H3.
What are the key properties of methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate?
methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate has a molecular weight of 258.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,1-difluoropropyl)-4-methylphenoxy]acetate is sourced from PubChem (CID 155428844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).