methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate

C12H15F2NO2 — CID 106487932

IUPACmethyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(CN)Cc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-12(7-15,11(16)17-2)6-8-9(13)4-3-5-10(8)14/h3-5H,6-7,15H2,1-2H3
InChIKeyZOMWVMAMXWJOGY-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate

methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate (PubChem CID 106487932) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
PubChem CID106487932
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Namemethyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate
SMILESCOC(=O)C(C)(CN)Cc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO2/c1-12(7-15,11(16)17-2)6-8-9(13)4-3-5-10(8)14/h3-5H,6-7,15H2,1-2H3
InChIKeyZOMWVMAMXWJOGY-UHFFFAOYSA-N
XLogP1.65
TPSA52.32 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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
methyl 2-[(2,6-difluorophenyl)methylamino]-2-methylpropanoate
CID 43725907
3-(aminomethyl)-4-(2,6-difluorophenyl)-3-methylbutan-2-ol
CID 114934759
methyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487899
methyl 3-(2-chloro-6-fluorophenyl)-2-cyano-2-methylpropanoate
CID 75366566
1-(2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 114930994
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
methyl 3-(2,6-difluoroanilino)-2-hydroxy-2-methylpropanoate
CID 104643872
3-(2-fluoro-6-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 83808865
methyl 2-cyano-3-(2-fluorophenyl)-2-methylpropanoate
CID 75366565
2-[(2,6-difluorophenyl)methyl]-2-ethoxycarbonylbutanoic acid
CID 114935310
methyl 2-(aminomethyl)-2-methyl-3-(3-methyl-2-pyridinyl)propanoate
CID 106487890

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate (CID 106487932) is methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate is COC(=O)C(C)(CN)Cc1c(F)cccc1F.
What is the InChIKey of methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate?
The InChIKey is ZOMWVMAMXWJOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-12(7-15,11(16)17-2)6-8-9(13)4-3-5-10(8)14/h3-5H,6-7,15H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate?
methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate has a molecular weight of 243.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(2,6-difluorophenyl)-2-methylpropanoate is sourced from PubChem (CID 106487932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).