methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate

C12H14F2O3 — CID 79622618

IUPACmethyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-12(2,11(15)16-3)7-17-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3
InChIKeyKVFPHFMESAUKLC-UHFFFAOYSA-N
MW244.24 g/mol
LogP2.54
Rot. Bonds4

About methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate

methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate (PubChem CID 79622618) has the molecular formula C12H14F2O3 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
PubChem CID79622618
Molecular FormulaC12H14F2O3
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O3/c1-12(2,11(15)16-3)7-17-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3
InChIKeyKVFPHFMESAUKLC-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-fluoro-4-[1-(methylamino)ethyl]phenoxy]-2,2-dimethylpropanoate
CID 107716503
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
3-(3-chloro-4-fluorophenoxy)-2,2-dimethylpropanehydrazide
CID 79627308
methyl 2,2-dimethyl-3-[3-(methylaminomethyl)phenoxy]propanoate
CID 79629983
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
methyl 3-(4-chloro-3,5-dimethylphenoxy)-2,2-dimethylpropanoate
CID 79623048
methyl 3-(2-chloro-4-fluorophenoxy)-2,2-dimethylpropanoate
CID 79622181
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
2-(3,4-difluorophenoxy)-1-(4-methylphenyl)ethanone
CID 43612523
methyl 3-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylpropanoate
CID 79621787
5-methoxy-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)benzoic acid
CID 79624210

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate (CID 79622618) is methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate?
The InChIKey is KVFPHFMESAUKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O3/c1-12(2,11(15)16-3)7-17-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate?
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate has a molecular weight of 244.24 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 79622618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).