methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate

C12H15F2NO2 — CID 115128358

IUPACmethyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-12(2,11(16)17-4)15(3)8-5-6-9(13)10(14)7-8/h5-7H,1-4H3
InChIKeyAOUNQNYHYCOOMI-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.35
Rot. Bonds3

About methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate

methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate (PubChem CID 115128358) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate
PubChem CID115128358
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)N(C)c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2NO2/c1-12(2,11(16)17-4)15(3)8-5-6-9(13)10(14)7-8/h5-7H,1-4H3
InChIKeyAOUNQNYHYCOOMI-UHFFFAOYSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-bromo-4-methoxy-N-methylanilino)-2-methylpropanoate
CID 115128349
3-N-(3,4-difluorophenyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134569
methyl 2-(4-methoxy-N,3,5-trimethylanilino)-2-methylpropanoate
CID 115128406
methyl 2-methyl-2-(N,2,4-trimethylanilino)propanoate
CID 115128341
methyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128348
N-(3,4-difluorophenyl)-N-methyl-2-oxopropanamide
CID 115175463
methyl 2-(3,4-difluorophenyl)-2-(propan-2-ylamino)propanoate
CID 54919578
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
methyl 3-(3,4-difluorophenoxy)-2,2-dimethylpropanoate
CID 79622618
methyl 5-[(3,4-difluorophenyl)-methylcarbamoyl]furan-2-carboxylate
CID 75385054
methyl 2-methyl-2-[methyl(thiophen-2-yl)amino]propanoate
CID 115128321
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127834

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate?
The IUPAC name of methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate (CID 115128358) is methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate?
The canonical SMILES for methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate is COC(=O)C(C)(C)N(C)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate?
The InChIKey is AOUNQNYHYCOOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-12(2,11(16)17-4)15(3)8-5-6-9(13)10(14)7-8/h5-7H,1-4H3.
What are the key properties of methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate?
methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate has a molecular weight of 243.25 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-difluoro-N-methylanilino)-2-methylpropanoate is sourced from PubChem (CID 115128358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).