methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate

C13H17F2NO2 — CID 106509032

IUPACmethyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate
SMILESCOC(=O)C(CN)(CC(F)F)c1ccccc1C
InChIInChI=1S/C13H17F2NO2/c1-9-5-3-4-6-10(9)13(8-16,7-11(14)15)12(17)18-2/h3-6,11H,7-8,16H2,1-2H3
InChIKeyMPHKNROWHIWMCM-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate

methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate (PubChem CID 106509032) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate
PubChem CID106509032
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate
SMILESCOC(=O)C(CN)(CC(F)F)c1ccccc1C
InChIInChI=1S/C13H17F2NO2/c1-9-5-3-4-6-10(9)13(8-16,7-11(14)15)12(17)18-2/h3-6,11H,7-8,16H2,1-2H3
InChIKeyMPHKNROWHIWMCM-UHFFFAOYSA-N
XLogP2.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate
CID 106509037
methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate
CID 106509046
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106509013
methyl 2-(aminomethyl)-3-fluoro-2-(2-hydroxyphenyl)propanoate
CID 105484464
2-(aminomethyl)-4,4-difluoro-2-phenylbutanoic acid
CID 106489296
2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 106509226
2-(aminomethyl)-5,5,5-trifluoro-2-(2-methylphenyl)pentanoic acid
CID 106509167
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
CID 106490548
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-amino-2,3-dimethyl-3-(2-methylphenyl)butanoate
CID 115040899
2-(aminomethyl)-2,3-bis(2-methylphenyl)propanoic acid
CID 106509102

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate?
The IUPAC name of methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate (CID 106509032) is methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate?
The canonical SMILES for methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate is COC(=O)C(CN)(CC(F)F)c1ccccc1C.
What is the InChIKey of methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate?
The InChIKey is MPHKNROWHIWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-9-5-3-4-6-10(9)13(8-16,7-11(14)15)12(17)18-2/h3-6,11H,7-8,16H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate?
methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate has a molecular weight of 257.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate is sourced from PubChem (CID 106509032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).