methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate

C12H15F2NO2 — CID 43725907

IUPACmethyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-12(2,11(16)17-3)15-7-8-9(13)5-4-6-10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyWHIGJTVLMVZJBR-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate

methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate (PubChem CID 43725907) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
PubChem CID43725907
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-12(2,11(16)17-3)15-7-8-9(13)5-4-6-10(8)14/h4-6,15H,7H2,1-3H3
InChIKeyWHIGJTVLMVZJBR-UHFFFAOYSA-N
XLogP2.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropanoate
CID 113456323
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
CID 106487932
3-[(2,6-difluorophenyl)methylamino]-3-methylbutanamide
CID 104580524
methyl 2-[(2-ethylphenyl)methylamino]-2-methylpropanoate
CID 62391585
methyl 2-methyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 43725845
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
methyl 2-[(4-fluoro-3-thiophen-2-ylphenyl)methylamino]-2-methylpropanoate
CID 61103428
methyl 2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-methylpropanoate
CID 43726123
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 2-[(5-chloro-2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 43726101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate (CID 43725907) is methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1c(F)cccc1F.
What is the InChIKey of methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate?
The InChIKey is WHIGJTVLMVZJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-12(2,11(16)17-3)15-7-8-9(13)5-4-6-10(8)14/h4-6,15H,7H2,1-3H3.
What are the key properties of methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate?
methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate has a molecular weight of 243.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 43725907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).